Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:52:40 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 Co.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 33 25 7 1211 815 133 Max 34 26 8 1218 832 140 Sum 1075 825 243 38833 26371 4329 bravais-lattice index = 14 lattice parameter (alat) = 5.9092 a.u. unit-cell volume = 625.9819 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 5.909173 celldm(2)= 1.615286 celldm(3)= 1.878158 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 1.615286 0.000000 ) a(3) = ( 0.000000 0.000000 1.878158 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.619085 -0.000000 ) b(3) = ( 0.000000 0.000000 0.532437 ) 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 Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 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 1193 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) Co 9.00 58.93320 Co( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8076431 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9390790 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8076431 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9390790 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8076431 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9390790 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8076431 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9390790 ) 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 = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1331091), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2662183), wk = 0.0062500 k( 4) = ( 0.0000000 0.1238171 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1238171 0.1331091), wk = 0.0250000 k( 6) = ( 0.0000000 0.1238171 -0.2662183), wk = 0.0125000 k( 7) = ( 0.0000000 0.2476341 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2476341 0.1331091), wk = 0.0250000 k( 9) = ( 0.0000000 0.2476341 -0.2662183), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1331091), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2662183), wk = 0.0125000 k( 13) = ( 0.1250000 0.1238171 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1238171 0.1331091), wk = 0.0500000 k( 15) = ( 0.1250000 0.1238171 -0.2662183), wk = 0.0250000 k( 16) = ( 0.1250000 0.2476341 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2476341 0.1331091), wk = 0.0500000 k( 18) = ( 0.1250000 0.2476341 -0.2662183), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1331091), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2662183), wk = 0.0125000 k( 22) = ( 0.2500000 0.1238171 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1238171 0.1331091), wk = 0.0500000 k( 24) = ( 0.2500000 0.1238171 -0.2662183), wk = 0.0250000 k( 25) = ( 0.2500000 0.2476341 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2476341 0.1331091), wk = 0.0500000 k( 27) = ( 0.2500000 0.2476341 -0.2662183), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1331091), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2662183), wk = 0.0125000 k( 31) = ( 0.3750000 0.1238171 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1238171 0.1331091), wk = 0.0500000 k( 33) = ( 0.3750000 0.1238171 -0.2662183), wk = 0.0250000 k( 34) = ( 0.3750000 0.2476341 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2476341 0.1331091), wk = 0.0500000 k( 36) = ( 0.3750000 0.2476341 -0.2662183), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1331091), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2662183), wk = 0.0062500 k( 40) = ( -0.5000000 0.1238171 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1238171 0.1331091), wk = 0.0250000 k( 42) = ( -0.5000000 0.1238171 -0.2662183), wk = 0.0125000 k( 43) = ( -0.5000000 0.2476341 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2476341 0.1331091), wk = 0.0250000 k( 45) = ( -0.5000000 0.2476341 -0.2662183), 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 = 0.0250000 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 = 0.0250000 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 = 0.0500000 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 = 0.0500000 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 = 0.0500000 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 = 0.0500000 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 = 0.0500000 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 = 0.0500000 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 = 0.0250000 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 = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 38833 G-vectors FFT dimensions: ( 30, 48, 60) Smooth grid: 26371 G-vectors FFT dimensions: ( 25, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 222, 46) NL pseudopotentials 0.21 Mb ( 111, 124) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1213) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 222, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.17 Mb ( 124, 2, 46) Arrays for rho mixing 0.35 Mb ( 2880, 8) Initial potential from superposition of free atoms starting charge 37.99852, renormalised to 38.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 39.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.9 secs total energy = -233.33207429 Ry Harris-Foulkes estimate = -234.47294632 Ry estimated scf accuracy < 2.38421176 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-03, avg # of iterations = 3.8 total cpu time spent up to now is 16.7 secs total energy = -233.26923869 Ry Harris-Foulkes estimate = -235.21358899 Ry estimated scf accuracy < 11.59178229 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.1 secs total energy = -234.21109020 Ry Harris-Foulkes estimate = -234.23889418 Ry estimated scf accuracy < 0.05814425 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.8 total cpu time spent up to now is 28.1 secs total energy = -234.22508745 Ry Harris-Foulkes estimate = -234.23297737 Ry estimated scf accuracy < 0.02074622 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-05, avg # of iterations = 1.9 total cpu time spent up to now is 32.6 secs total energy = -234.22830749 Ry Harris-Foulkes estimate = -234.22858338 Ry estimated scf accuracy < 0.00166152 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 3.6 total cpu time spent up to now is 38.5 secs total energy = -234.22851698 Ry Harris-Foulkes estimate = -234.22861204 Ry estimated scf accuracy < 0.00044317 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 1.8 total cpu time spent up to now is 42.8 secs total energy = -234.22853619 Ry Harris-Foulkes estimate = -234.22855376 Ry estimated scf accuracy < 0.00003264 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 3.3 total cpu time spent up to now is 48.9 secs total energy = -234.22854133 Ry Harris-Foulkes estimate = -234.22854844 Ry estimated scf accuracy < 0.00003941 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 1.6 total cpu time spent up to now is 53.1 secs total energy = -234.22854398 Ry Harris-Foulkes estimate = -234.22854419 Ry estimated scf accuracy < 0.00000090 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 3.7 total cpu time spent up to now is 59.9 secs total energy = -234.22854438 Ry Harris-Foulkes estimate = -234.22854439 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 1.5 total cpu time spent up to now is 64.1 secs total energy = -234.22854438 Ry Harris-Foulkes estimate = -234.22854438 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 68.6 secs total energy = -234.22854438 Ry Harris-Foulkes estimate = -234.22854438 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3303 PWs) bands (ev): -4.1655 -4.1655 -1.3766 -1.3766 -0.3572 -0.3572 0.3257 0.3257 3.9482 3.9482 5.0982 5.0982 6.4253 6.4253 6.6195 6.6195 7.4244 7.4244 7.4768 7.4768 8.2099 8.2099 8.2341 8.2341 8.4601 8.4601 8.8254 8.8254 9.1619 9.1619 9.1943 9.1943 9.3022 9.3022 9.4422 9.4422 10.5094 10.5094 11.2434 11.2434 13.2151 13.2151 14.7680 14.7680 14.7986 14.7986 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1331 ( 3324 PWs) bands (ev): -3.9261 -3.9261 -2.2026 -2.2026 0.1891 0.1891 0.3984 0.3984 4.0279 4.0279 5.4284 5.4284 5.5535 5.5535 6.8787 6.8787 6.9052 6.9052 8.2205 8.2205 8.2459 8.2459 8.6152 8.6152 8.6676 8.6676 8.7719 8.7719 9.1409 9.1409 9.1565 9.1565 9.3964 9.3964 9.4424 9.4424 10.9360 10.9360 11.4738 11.4738 12.7686 12.7686 12.9096 12.9096 14.0223 14.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2662 ( 3328 PWs) bands (ev): -3.2344 -3.2344 -3.2344 -3.2344 0.4786 0.4786 0.4786 0.4786 4.4116 4.4116 4.4116 4.4116 6.4765 6.4765 6.4765 6.4765 7.8010 7.8010 7.8010 7.8010 8.2467 8.2467 8.2467 8.2467 8.8460 8.8460 8.8460 8.8460 9.0786 9.0786 9.0786 9.0786 9.5038 9.5038 9.5038 9.5038 11.8302 11.8302 11.8302 11.8302 12.3789 12.3789 12.3789 12.3789 13.5019 13.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1238-0.0000 ( 3295 PWs) bands (ev): -3.9551 -3.9551 -1.5817 -1.5817 -0.3021 -0.3021 -0.1216 -0.1216 4.5599 4.5599 4.9728 4.9728 5.0335 5.0335 7.3393 7.3393 7.7816 7.7816 8.1082 8.1082 8.1777 8.1777 8.2034 8.2034 8.5890 8.5890 8.8639 8.8639 9.1322 9.1322 9.2575 9.2575 9.4306 9.4306 9.4600 9.4600 10.9525 10.9525 11.6408 11.6408 13.4542 13.4542 14.5063 14.5063 14.6667 14.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1238 0.1331 ( 3303 PWs) bands (ev): -3.7208 -3.7208 -2.1185 -2.1185 -0.4563 -0.4563 0.1818 0.1818 4.3978 4.3978 5.1121 5.1121 5.9344 5.9344 7.0450 7.0450 7.5584 7.5584 8.1458 8.1458 8.1894 8.1894 8.3446 8.3446 8.6769 8.6769 8.8292 8.8292 9.0966 9.0966 9.2368 9.2368 9.2799 9.2799 9.5082 9.5082 11.2828 11.2828 12.1010 12.1010 12.9743 12.9743 13.0501 13.0501 13.4390 13.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1238-0.2662 ( 3292 PWs) bands (ev): -3.0523 -3.0523 -3.0523 -3.0523 -0.1045 -0.1045 -0.1045 -0.1045 4.8615 4.8615 4.8615 4.8615 6.8540 6.8540 6.8540 6.8540 7.8014 7.8014 7.8014 7.8014 8.1608 8.1608 8.1608 8.1608 8.8120 8.8120 8.8120 8.8120 9.1493 9.1493 9.1493 9.1493 9.3245 9.3245 9.3245 9.3245 11.8699 11.8699 11.8699 11.8699 12.1110 12.1110 12.1110 12.1110 14.4062 14.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2476-0.0000 ( 3314 PWs) bands (ev): -3.3429 -3.3429 -2.4208 -2.4208 -0.2762 -0.2762 -0.2296 -0.2296 3.9226 3.9226 4.0063 4.0063 7.0236 7.0236 7.5867 7.5867 7.8162 7.8162 8.0932 8.0932 8.1020 8.1020 8.2947 8.2947 8.8400 8.8400 8.9383 8.9383 9.1217 9.1217 9.1915 9.1915 9.4730 9.4730 9.8598 9.8598 11.9919 11.9919 12.9516 12.9516 13.3562 13.3562 13.6159 13.6159 14.0313 14.0313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2476 0.1331 ( 3304 PWs) bands (ev): -3.1327 -3.1327 -2.3445 -2.3445 -0.9267 -0.9267 -0.4176 -0.4176 4.3763 4.3763 4.9629 4.9629 6.7842 6.7842 7.7186 7.7186 7.9055 7.9055 8.0577 8.0577 8.0852 8.0852 8.3084 8.3084 8.7500 8.7500 8.9073 8.9073 9.1613 9.1613 9.2345 9.2345 9.3078 9.3078 9.5982 9.5982 12.1012 12.1012 12.2071 12.2071 12.6098 12.6098 13.4447 13.4447 13.7253 13.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2476-0.2662 ( 3294 PWs) bands (ev): -2.6041 -2.6041 -2.6041 -2.6041 -1.0406 -1.0406 -1.0406 -1.0406 5.4563 5.4563 5.4563 5.4563 7.0460 7.0460 7.0460 7.0460 8.0325 8.0325 8.0325 8.0325 8.1472 8.1472 8.1472 8.1472 8.6427 8.6427 8.6427 8.6427 9.2394 9.2394 9.2394 9.2394 9.5843 9.5843 9.5843 9.5843 11.3778 11.3778 11.3778 11.3778 12.8028 12.8028 12.8028 12.8028 13.9915 13.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 3305 PWs) bands (ev): -3.9563 -3.9563 -1.2378 -1.2378 -0.1907 -0.1907 0.4638 0.4638 4.1862 4.1862 5.2488 5.2488 6.3465 6.3465 6.7666 6.7666 7.4372 7.4372 7.4921 7.4921 7.8233 7.8233 8.2563 8.2563 8.3934 8.3934 8.7249 8.7249 9.0199 9.0199 9.0608 9.0608 9.1847 9.1847 9.2754 9.2754 10.0595 10.0595 11.3605 11.3605 12.1359 12.1359 13.5014 13.5014 14.1447 14.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1331 ( 3302 PWs) bands (ev): -3.7191 -3.7191 -2.0252 -2.0252 0.3116 0.3116 0.5293 0.5293 4.2391 4.2391 5.6169 5.6169 5.7281 5.7281 6.7555 6.7555 6.9691 6.9691 7.9138 7.9138 7.9656 7.9656 8.4419 8.4419 8.5625 8.5625 8.8074 8.8074 8.9491 8.9491 9.0344 9.0344 9.4503 9.4503 9.4807 9.4807 10.2930 10.2930 11.6238 11.6238 11.6829 11.6829 12.9363 12.9363 13.9097 13.9097 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2662 ( 3294 PWs) bands (ev): -3.0360 -3.0360 -3.0358 -3.0358 0.5924 0.5924 0.5944 0.5944 4.5973 4.5973 4.5994 4.5994 6.5978 6.5978 6.5982 6.5982 7.6231 7.6231 7.6444 7.6444 8.1791 8.1791 8.2176 8.2176 8.4761 8.4761 8.5702 8.5702 8.9417 8.9417 8.9686 8.9686 9.5594 9.5594 9.5888 9.5888 10.8684 10.8684 10.9078 10.9078 12.6715 12.6715 12.6989 12.6989 13.6169 13.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238-0.0000 ( 3298 PWs) bands (ev): -3.7495 -3.7495 -1.4438 -1.4438 -0.1385 -0.1385 0.0529 0.0529 4.7410 4.7410 5.1050 5.1050 5.1920 5.1920 7.3438 7.3438 7.6572 7.6572 7.8673 7.8673 7.8995 7.8995 8.3777 8.3777 8.4094 8.4094 8.8230 8.8230 8.9656 8.9656 9.1597 9.1597 9.3389 9.3389 9.3709 9.3709 10.3236 10.3236 11.8432 11.8432 12.3465 12.3465 13.3146 13.3146 13.5694 13.5694 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 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238 0.1331 ( 3302 PWs) bands (ev): -3.5178 -3.5178 -1.9512 -1.9512 -0.2877 -0.2877 0.3218 0.3218 4.5735 4.5735 5.2757 5.2757 6.0034 6.0034 7.0958 7.0958 7.4000 7.4000 7.9038 7.9038 8.0428 8.0428 8.3522 8.3522 8.5354 8.5354 8.7462 8.7462 8.9899 8.9899 9.0250 9.0250 9.3239 9.3239 9.5397 9.5397 10.5458 10.5458 11.8277 11.8277 12.2068 12.2068 12.9414 12.9414 13.5630 13.5630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238-0.2662 ( 3302 PWs) bands (ev): -2.8595 -2.8595 -2.8591 -2.8591 0.0445 0.0445 0.0458 0.0458 4.9945 4.9945 4.9967 4.9967 6.9588 6.9588 6.9655 6.9655 7.4357 7.4357 7.4565 7.4565 8.3652 8.3652 8.3682 8.3682 8.5687 8.5687 8.5980 8.5980 8.9278 8.9278 8.9340 8.9340 9.4193 9.4193 9.4516 9.4516 11.0885 11.0885 11.1148 11.1148 12.0271 12.0271 12.0354 12.0354 13.6484 13.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2476-0.0000 ( 3310 PWs) bands (ev): -3.1494 -3.1494 -2.2520 -2.2520 -0.1067 -0.1067 -0.0696 -0.0696 4.1272 4.1272 4.1966 4.1966 6.9347 6.9347 7.5464 7.5464 7.7581 7.7581 7.8053 7.8053 8.0557 8.0557 8.3836 8.3836 8.5532 8.5532 8.8711 8.8711 8.9765 8.9765 9.0379 9.0379 9.4763 9.4763 9.8570 9.8570 11.0691 11.0691 12.1794 12.1794 12.5971 12.5971 13.2035 13.2035 13.4060 13.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2476 0.1331 ( 3309 PWs) bands (ev): -2.9432 -2.9432 -2.1818 -2.1818 -0.7289 -0.7289 -0.2490 -0.2490 4.5459 4.5459 5.0971 5.0971 6.7068 6.7068 7.4292 7.4292 7.8212 7.8212 7.9195 7.9195 8.1752 8.1752 8.3295 8.3295 8.6929 8.6929 8.7872 8.7872 8.9691 8.9691 9.0769 9.0769 9.4009 9.4009 9.6443 9.6443 11.1465 11.1465 11.9319 11.9319 12.0551 12.0551 12.7584 12.7585 13.0328 13.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2476-0.2662 ( 3308 PWs) bands (ev): -2.4308 -2.4308 -2.4306 -2.4306 -0.8451 -0.8451 -0.8446 -0.8446 5.5588 5.5588 5.5605 5.5605 6.8284 6.8284 6.8302 6.8302 7.8810 7.8810 7.9038 7.9038 8.3103 8.3103 8.3721 8.3721 8.5867 8.5867 8.6208 8.6208 9.0861 9.0861 9.0874 9.0874 9.6249 9.6249 9.6364 9.6364 11.1471 11.1471 11.1528 11.1528 11.9451 11.9451 11.9831 11.9831 12.8352 12.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 3283 PWs) bands (ev): -3.3469 -3.3469 -0.9128 -0.9128 0.2753 0.2753 0.8323 0.8323 4.8709 4.8709 5.4401 5.4401 6.1383 6.1383 6.3337 6.3337 6.9856 6.9856 7.3597 7.3597 7.6178 7.6178 7.8500 7.8500 7.9744 7.9744 8.7702 8.7702 8.8850 8.8850 8.9836 8.9836 9.0303 9.0303 9.1742 9.1742 9.9257 9.9257 10.9033 10.9033 11.4191 11.4191 12.1694 12.1694 12.1994 12.1994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1331 ( 3291 PWs) bands (ev): -3.1186 -3.1186 -1.5457 -1.5457 0.6075 0.6075 0.8674 0.8674 4.8272 4.8272 5.9308 5.9308 6.0187 6.0187 6.2407 6.2407 6.8429 6.8429 6.9983 6.9983 7.2034 7.2034 8.0035 8.0035 8.5781 8.5781 8.7288 8.7288 8.8179 8.8179 9.0006 9.0006 9.3894 9.3894 9.4546 9.4546 9.9966 9.9966 10.6345 10.6345 11.8860 11.8860 12.2286 12.2286 12.3324 12.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2662 ( 3326 PWs) bands (ev): -2.4690 -2.4690 -2.4685 -2.4685 0.8604 0.8604 0.8650 0.8650 5.0461 5.0461 5.0718 5.0718 6.3513 6.3513 6.3806 6.3806 7.2228 7.2228 7.2377 7.2377 7.5742 7.5742 7.5754 7.5754 8.5399 8.5399 8.5622 8.5622 8.8032 8.8032 8.8193 8.8193 9.5218 9.5218 9.5366 9.5366 10.3261 10.3261 10.3474 10.3474 12.0655 12.0655 12.1092 12.1092 12.8587 12.8592 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 0.9761 0.9761 0.8953 0.8953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1238-0.0000 ( 3283 PWs) bands (ev): -3.1531 -3.1531 -1.1020 -1.1020 0.3142 0.3142 0.5193 0.5193 5.1945 5.1945 5.3597 5.3597 5.6102 5.6102 6.2006 6.2006 7.3314 7.3314 7.6832 7.6832 7.7165 7.7165 7.8953 7.8953 8.0656 8.0656 8.6942 8.6942 8.8103 8.8103 8.9224 8.9224 9.0126 9.0126 9.2313 9.2313 10.1352 10.1352 11.0422 11.0422 11.8345 11.8345 11.9652 11.9652 12.3675 12.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1238 0.1331 ( 3300 PWs) bands (ev): -2.9314 -2.9314 -1.5039 -1.5039 0.1754 0.1754 0.6767 0.6767 4.9969 4.9969 5.6051 5.6051 5.8798 5.8798 6.5770 6.5770 7.1391 7.1391 7.3019 7.3019 7.5594 7.5594 7.9126 7.9126 8.4025 8.4025 8.6616 8.6616 8.7636 8.7636 9.1290 9.1290 9.2173 9.2173 9.4238 9.4238 10.1526 10.1526 10.8271 10.8271 11.6670 11.6670 12.0312 12.0312 12.1778 12.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1238-0.2662 ( 3306 PWs) bands (ev): -2.3118 -2.3118 -2.3112 -2.3112 0.4335 0.4335 0.4366 0.4366 5.2020 5.2020 5.2196 5.2196 6.4901 6.4901 6.5114 6.5114 7.3214 7.3214 7.3388 7.3388 7.7429 7.7429 7.7469 7.7469 8.5012 8.5012 8.5196 8.5196 8.8850 8.8850 8.8973 8.8973 9.4587 9.4587 9.4797 9.4797 10.4514 10.4514 10.4535 10.4535 11.5378 11.5378 11.5679 11.5679 12.7483 12.7547 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 0.0041 0.0041 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2476-0.0000 ( 3289 PWs) bands (ev): -2.5967 -2.5967 -1.7907 -1.7907 0.3422 0.3422 0.3606 0.3606 4.6907 4.6907 4.7184 4.7184 6.4457 6.4457 6.8771 6.8771 7.0822 7.0822 7.5105 7.5105 7.8141 7.8141 7.9190 7.9190 8.2557 8.2557 8.5226 8.5226 8.8859 8.8859 8.9521 8.9521 9.2841 9.2841 9.3187 9.3187 10.7585 10.7585 10.9477 10.9477 11.7541 11.7541 11.8405 11.8405 13.0628 13.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2476 0.1331 ( 3300 PWs) bands (ev): -2.4053 -2.4053 -1.7378 -1.7378 -0.1710 -0.1710 0.2066 0.2066 4.9159 4.9159 5.3241 5.3241 6.3222 6.3222 6.7232 6.7232 7.2674 7.2674 7.5085 7.5085 7.9930 7.9930 8.1376 8.1376 8.3361 8.3361 8.4531 8.4531 8.8434 8.8434 8.9533 8.9533 9.3269 9.3269 9.3926 9.3926 10.4140 10.4140 10.7348 10.7348 11.5573 11.5573 12.1465 12.1465 12.7364 12.7364 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 0.0601 0.0601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2476-0.2662 ( 3304 PWs) bands (ev): -1.9494 -1.9494 -1.9490 -1.9490 -0.2913 -0.2913 -0.2903 -0.2903 5.6064 5.6064 5.6169 5.6169 6.1513 6.1513 6.1620 6.1620 7.7930 7.7930 7.8217 7.8217 7.9744 7.9744 7.9884 7.9884 8.5732 8.5732 8.6045 8.6045 8.8816 8.8816 8.8921 8.8921 9.4763 9.4763 9.4805 9.4805 10.2506 10.2506 10.2545 10.2545 11.7522 11.7522 11.7754 11.7754 12.3953 12.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 3295 PWs) bands (ev): -2.4121 -2.4121 -0.7824 -0.7824 0.9023 0.9023 1.2520 1.2520 4.5290 4.5290 5.8896 5.8896 5.9186 5.9186 5.9530 5.9530 6.5997 6.5997 6.6833 6.6833 7.4640 7.4640 7.5862 7.5862 7.8155 7.8155 8.5456 8.5456 8.9233 8.9233 9.0277 9.0277 9.0749 9.0749 9.2302 9.2302 9.8889 9.8889 10.3378 10.3378 11.4745 11.4745 11.4987 11.4987 12.0445 12.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1331 ( 3289 PWs) bands (ev): -2.2101 -2.2101 -1.0431 -1.0431 0.8665 0.8665 1.1938 1.1938 4.6187 4.6187 5.2044 5.2044 5.6740 5.6740 6.7086 6.7086 6.9274 6.9274 7.0157 7.0157 7.0995 7.0995 7.6928 7.6928 8.2423 8.2423 8.5089 8.5089 8.6999 8.6999 8.8278 8.8278 9.1568 9.1568 9.3148 9.3148 9.9030 9.9030 10.2505 10.2505 11.2483 11.2483 11.6322 11.6322 12.2329 12.2330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2662 ( 3282 PWs) bands (ev): -1.6677 -1.6677 -1.6670 -1.6670 1.0052 1.0052 1.0126 1.0126 4.6673 4.6673 4.7193 4.7193 6.1483 6.1483 6.2205 6.2205 7.1696 7.1696 7.2037 7.2037 7.6059 7.6059 7.6357 7.6357 8.4906 8.4906 8.5354 8.5354 8.6534 8.6534 8.6748 8.6748 9.3161 9.3161 9.3233 9.3233 10.1195 10.1195 10.1352 10.1352 10.9283 10.9283 10.9742 10.9742 12.5741 12.5745 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 k = 0.3750 0.1238-0.0000 ( 3291 PWs) bands (ev): -2.2505 -2.2505 -0.8692 -0.8692 0.8961 0.8961 1.0430 1.0430 4.7708 4.7708 5.3087 5.3087 5.7579 5.7579 6.2349 6.2349 6.5303 6.5303 7.1045 7.1045 7.3685 7.3685 7.6090 7.6090 7.9527 7.9527 8.1101 8.1101 8.8364 8.8364 8.8906 8.8906 8.9853 8.9853 9.2463 9.2463 10.0631 10.0631 10.2806 10.2806 11.4652 11.4652 11.8101 11.8101 12.3564 12.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1238 0.1331 ( 3289 PWs) bands (ev): -2.0577 -2.0577 -1.0395 -1.0395 0.7539 0.7539 1.0141 1.0141 4.5023 4.5023 5.2036 5.2036 5.8741 5.8741 6.0983 6.0983 6.7672 6.7672 7.2115 7.2115 7.6406 7.6406 7.6708 7.6708 7.9401 7.9401 8.4763 8.4763 8.7888 8.7888 8.9345 8.9345 9.1135 9.1135 9.3316 9.3316 9.9789 9.9789 10.2600 10.2600 11.2445 11.2445 11.9119 11.9119 11.9815 11.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1238-0.2662 ( 3304 PWs) bands (ev): -1.5552 -1.5552 -1.5545 -1.5545 0.8226 0.8226 0.8280 0.8280 4.5694 4.5694 4.5970 4.5970 6.0834 6.0834 6.1030 6.1030 7.2495 7.2495 7.2820 7.2820 7.5187 7.5187 7.5779 7.5779 8.4904 8.4904 8.5048 8.5048 8.8523 8.8523 8.8536 8.8536 9.4022 9.4022 9.4058 9.4058 10.0400 10.0400 10.0557 10.0557 11.2472 11.2472 11.2752 11.2752 12.8773 12.8782 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 k = 0.3750 0.2476-0.0000 ( 3278 PWs) bands (ev): -1.8060 -1.8060 -1.2407 -1.2407 0.8277 0.8277 0.8511 0.8511 5.0574 5.0574 5.2315 5.2315 5.6753 5.6753 6.1011 6.1011 6.4435 6.4435 6.7199 6.7199 7.3156 7.3156 7.3379 7.3379 7.9564 7.9564 8.3406 8.3406 8.7958 8.7958 8.9186 8.9186 9.0909 9.0909 9.2104 9.2104 10.2051 10.2051 10.3172 10.3172 11.3747 11.3747 11.6305 11.6305 12.8254 12.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2476 0.1331 ( 3290 PWs) bands (ev): -1.6518 -1.6518 -1.2049 -1.2049 0.5805 0.5805 0.7335 0.7335 4.5986 4.5986 5.1234 5.1234 5.5525 5.5525 6.0181 6.0181 6.6164 6.6164 7.2565 7.2565 7.5420 7.5420 7.7337 7.7337 8.0965 8.0965 8.2657 8.2657 8.8705 8.8705 8.9423 8.9423 9.2528 9.2528 9.3770 9.3770 10.1080 10.1080 10.1796 10.1796 11.6699 11.6699 11.9732 11.9732 12.8223 12.8223 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 k = 0.3750 0.2476-0.2662 ( 3290 PWs) bands (ev): -1.3257 -1.3257 -1.3253 -1.3253 0.4658 0.4658 0.4676 0.4676 4.7359 4.7359 4.7430 4.7430 5.4474 5.4474 5.4477 5.4477 7.3973 7.3973 7.4092 7.4092 7.6762 7.6762 7.7024 7.7024 8.6180 8.6180 8.6300 8.6300 8.8559 8.8559 8.8673 8.8673 9.5899 9.5899 9.5905 9.5905 9.9306 9.9306 9.9362 9.9362 12.1184 12.1184 12.1192 12.1192 12.8834 12.8839 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 k =-0.5000 0.0000 0.0000 ( 3284 PWs) bands (ev): -1.3770 -1.3770 -1.3770 -1.3770 1.3456 1.3456 1.3456 1.3456 4.6710 4.6710 4.6710 4.6710 5.9693 5.9693 5.9693 5.9693 7.0538 7.0538 7.0538 7.0538 7.2381 7.2381 7.2381 7.2381 7.9200 7.9200 7.9200 7.9200 9.0591 9.0591 9.0591 9.0591 9.2045 9.2045 9.2045 9.2045 9.9526 9.9526 9.9526 9.9526 11.7515 11.7515 11.7515 11.7516 12.0783 12.0783 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 k =-0.5000 0.0000 0.1331 ( 3292 PWs) bands (ev): -1.2781 -1.2781 -1.2774 -1.2774 1.1231 1.1231 1.1295 1.1295 4.3854 4.3854 4.4112 4.4112 6.3226 6.3226 6.3670 6.3670 7.1460 7.1460 7.2061 7.2061 7.4697 7.4697 7.4728 7.4728 8.0478 8.0478 8.0647 8.0647 8.7552 8.7552 8.8172 8.8172 9.1126 9.1126 9.1355 9.1355 9.9504 9.9504 9.9505 9.9505 11.1913 11.1913 11.2002 11.2002 12.3351 12.3500 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 k =-0.5000 0.0000-0.2662 ( 3292 PWs) bands (ev): -1.1620 -1.1620 -1.1611 -1.1611 0.8886 0.8886 0.8969 0.8969 4.2281 4.2281 4.2667 4.2667 6.7510 6.7510 6.7833 6.7833 7.0051 7.0051 7.1074 7.1074 7.3367 7.3367 7.4212 7.4212 8.4802 8.4802 8.5061 8.5061 8.6198 8.6198 8.6501 8.6501 9.3306 9.3306 9.3618 9.3618 9.8984 9.8984 9.9272 9.9272 10.6496 10.6496 10.7111 10.7111 12.2783 12.2786 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 k =-0.5000 0.1238 0.0000 ( 3290 PWs) bands (ev): -1.3003 -1.3003 -1.2990 -1.2990 1.2290 1.2290 1.2333 1.2333 4.8141 4.8141 4.8379 4.8379 5.6801 5.6801 5.7073 5.7073 6.9483 6.9483 6.9576 6.9576 7.0823 7.0823 7.1013 7.1013 8.2823 8.2823 8.3031 8.3031 8.7322 8.7322 8.7592 8.7592 9.1927 9.1927 9.2096 9.2096 9.9737 9.9737 9.9813 9.9813 11.5446 11.5446 11.5758 11.5758 12.1845 12.1850 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 k =-0.5000 0.1238 0.1331 ( 3294 PWs) bands (ev): -1.2151 -1.2151 -1.1993 -1.1993 1.0302 1.0302 1.1342 1.1342 4.1093 4.1093 4.6381 4.6381 5.8282 5.8282 6.2244 6.2244 6.7512 6.7512 6.8510 6.8510 7.7933 7.7933 7.8768 7.8768 7.9499 7.9499 8.1107 8.1107 8.6876 8.6876 8.9601 8.9601 9.1127 9.1127 9.3196 9.3196 9.9511 9.9511 9.9708 9.9708 11.2610 11.2610 11.8718 11.8718 12.4860 12.4860 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 k =-0.5000 0.1238-0.2662 ( 3296 PWs) bands (ev): -1.1011 -1.1011 -1.1003 -1.1003 0.9057 0.9057 0.9123 0.9123 4.0985 4.0985 4.1224 4.1224 5.9908 5.9908 5.9957 5.9957 7.2404 7.2404 7.3293 7.3293 7.3664 7.3664 7.3992 7.3992 8.6963 8.6963 8.7181 8.7181 8.8237 8.8237 8.8428 8.8428 9.2756 9.2756 9.2855 9.2855 9.9154 9.9154 9.9294 9.9294 11.2931 11.2931 11.3176 11.3176 12.8078 12.8080 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 k =-0.5000 0.2476 0.0000 ( 3274 PWs) bands (ev): -1.1572 -1.1572 -1.1548 -1.1548 1.0168 1.0168 1.0236 1.0236 5.1411 5.1411 5.1784 5.1784 5.3876 5.3876 5.4115 5.4115 6.6540 6.6540 6.7316 6.7316 7.1459 7.1459 7.1683 7.1683 7.7082 7.7082 7.7983 7.7983 8.8345 8.8345 8.8628 8.8628 9.1507 9.1507 9.1637 9.1637 10.0180 10.0180 10.0285 10.0285 11.3978 11.3978 11.4280 11.4280 13.4820 13.4831 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 k =-0.5000 0.2476 0.1331 ( 3290 PWs) bands (ev): -1.0840 -1.0840 -1.0721 -1.0721 0.9419 0.9419 1.0053 1.0053 4.3064 4.3064 4.7395 4.7395 5.0524 5.0524 5.2821 5.2821 7.0982 7.0982 7.1901 7.1901 7.5519 7.5519 7.7412 7.7412 7.7733 7.7733 8.0362 8.0362 8.8945 8.8945 8.9157 8.9157 9.2618 9.2618 9.4919 9.4919 9.9948 9.9948 10.0206 10.0206 11.6580 11.6580 11.8978 11.8978 13.1120 13.1120 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 k =-0.5000 0.2476-0.2662 ( 3296 PWs) bands (ev): -0.9914 -0.9914 -0.9911 -0.9911 0.9080 0.9080 0.9104 0.9104 4.1709 4.1709 4.1765 4.1765 4.8900 4.8900 4.8944 4.8944 7.4490 7.4490 7.4550 7.4550 7.5219 7.5219 7.5368 7.5368 8.6966 8.6966 8.7444 8.7444 8.8007 8.8007 8.8365 8.8365 9.7175 9.7175 9.7271 9.7271 9.9328 9.9328 9.9393 9.9393 12.4437 12.4437 12.4630 12.4630 13.0433 13.0433 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 the Fermi energy is 10.3766 ev ! total energy = -234.22854438 Ry Harris-Foulkes estimate = -234.22854438 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -20.83613603 Ry hartree contribution = 46.23038175 Ry xc contribution = -111.61533954 Ry ewald contribution = -148.00739914 Ry smearing contrib. (-TS) = -0.00005142 Ry convergence has been achieved in 13 iterations Writing output data file CoAs2.save init_run : 2.66s CPU 3.38s WALL ( 1 calls) electrons : 66.11s CPU 67.17s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.37s WALL ( 1 calls) potinit : 0.05s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 55.94s CPU 56.63s WALL ( 13 calls) sum_band : 9.08s CPU 9.18s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.09s WALL ( 14 calls) newd : 0.93s CPU 0.95s WALL ( 14 calls) mix_rho : 0.06s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 1215 calls) cegterg : 54.09s CPU 54.69s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.66s WALL ( 585 calls) addusdens : 0.29s CPU 0.30s WALL ( 13 calls) Called by *egterg: h_psi : 40.43s CPU 41.70s WALL ( 2117 calls) s_psi : 2.56s CPU 2.59s WALL ( 2117 calls) g_psi : 0.04s CPU 0.06s WALL ( 1487 calls) cdiaghg : 8.40s CPU 7.86s WALL ( 2072 calls) cegterg:over : 1.88s CPU 1.63s WALL ( 1487 calls) cegterg:upda : 0.16s CPU 0.65s WALL ( 1487 calls) cegterg:last : 0.10s CPU 0.34s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 37.71s CPU 38.06s WALL ( 2117 calls) h_psi:vnl : 2.70s CPU 3.59s WALL ( 2117 calls) add_vuspsi : 1.10s CPU 1.76s WALL ( 2117 calls) General routines calbec : 2.25s CPU 2.38s WALL ( 2702 calls) fft : 0.18s CPU 0.26s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 44.95s CPU 44.11s WALL ( 328664 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 43.14s CPU 32.59s WALL ( 329190 calls) PWSCF : 1m12.53s CPU 1m17.71s WALL This run was terminated on: 16:53:58 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=