Program PWSCF v.5.1.1 starts on 20Jul2015 at 0:59: 6 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 27 7 995 926 143 Max 29 28 8 999 939 151 Sum 1377 1311 381 47851 44667 7135 bravais-lattice index = 14 lattice parameter (alat) = 8.4301 a.u. unit-cell volume = 1468.8692 (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 = 37.0000 Ry charge density cutoff = 155.0000 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)= 8.430068 celldm(2)= 1.579018 celldm(3)= 1.646716 celldm(4)= 0.160743 celldm(5)= 0.278153 celldm(6)= 0.142974 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.225759 1.562796 0.000000 ) a(3) = ( 0.458039 0.201277 1.568873 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.144459 -0.273421 ) b(2) = ( 0.000000 0.639879 -0.082093 ) b(3) = ( 0.000000 0.000000 0.637400 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 58 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1593501), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.3187002), wk = 0.0089286 k( 4) = ( 0.0000000 0.1599697 -0.0205232), wk = 0.0178571 k( 5) = ( 0.0000000 0.1599697 0.1388269), wk = 0.0178571 k( 6) = ( 0.0000000 0.1599697 -0.3392234), wk = 0.0178571 k( 7) = ( 0.0000000 0.1599697 -0.1798733), wk = 0.0178571 k( 8) = ( 0.0000000 -0.3199394 0.0410464), wk = 0.0089286 k( 9) = ( 0.0000000 -0.3199394 0.2003965), wk = 0.0178571 k( 10) = ( 0.0000000 -0.3199394 -0.2776538), wk = 0.0089286 k( 11) = ( 0.1428571 -0.0206369 -0.0390601), wk = 0.0178571 k( 12) = ( 0.1428571 -0.0206369 0.1202900), wk = 0.0178571 k( 13) = ( 0.1428571 -0.0206369 -0.3577603), wk = 0.0178571 k( 14) = ( 0.1428571 -0.0206369 -0.1984102), wk = 0.0178571 k( 15) = ( 0.1428571 0.1393328 -0.0595833), wk = 0.0178571 k( 16) = ( 0.1428571 0.1393328 0.0997668), wk = 0.0178571 k( 17) = ( 0.1428571 0.1393328 -0.3782835), wk = 0.0178571 k( 18) = ( 0.1428571 0.1393328 -0.2189334), wk = 0.0178571 k( 19) = ( 0.1428571 -0.3405763 0.0019862), wk = 0.0178571 k( 20) = ( 0.1428571 -0.3405763 0.1613363), wk = 0.0178571 k( 21) = ( 0.1428571 -0.3405763 -0.3167139), wk = 0.0178571 k( 22) = ( 0.1428571 -0.3405763 -0.1573639), wk = 0.0178571 k( 23) = ( 0.1428571 -0.1806066 -0.0185370), wk = 0.0178571 k( 24) = ( 0.1428571 -0.1806066 0.1408131), wk = 0.0178571 k( 25) = ( 0.1428571 -0.1806066 -0.3372371), wk = 0.0178571 k( 26) = ( 0.1428571 -0.1806066 -0.1778870), wk = 0.0178571 k( 27) = ( 0.2857143 -0.0412739 -0.0781203), wk = 0.0178571 k( 28) = ( 0.2857143 -0.0412739 0.0812298), wk = 0.0178571 k( 29) = ( 0.2857143 -0.0412739 -0.3968205), wk = 0.0178571 k( 30) = ( 0.2857143 -0.0412739 -0.2374704), wk = 0.0178571 k( 31) = ( 0.2857143 0.1186958 -0.0986435), wk = 0.0178571 k( 32) = ( 0.2857143 0.1186958 0.0607066), wk = 0.0178571 k( 33) = ( 0.2857143 0.1186958 -0.4173437), wk = 0.0178571 k( 34) = ( 0.2857143 0.1186958 -0.2579936), wk = 0.0178571 k( 35) = ( 0.2857143 -0.3612133 -0.0370739), wk = 0.0178571 k( 36) = ( 0.2857143 -0.3612133 0.1222762), wk = 0.0178571 k( 37) = ( 0.2857143 -0.3612133 -0.3557741), wk = 0.0178571 k( 38) = ( 0.2857143 -0.3612133 -0.1964240), wk = 0.0178571 k( 39) = ( 0.2857143 -0.2012436 -0.0575971), wk = 0.0178571 k( 40) = ( 0.2857143 -0.2012436 0.1017530), wk = 0.0178571 k( 41) = ( 0.2857143 -0.2012436 -0.3762973), wk = 0.0178571 k( 42) = ( 0.2857143 -0.2012436 -0.2169472), wk = 0.0178571 k( 43) = ( 0.4285714 -0.0619108 -0.1171804), wk = 0.0178571 k( 44) = ( 0.4285714 -0.0619108 0.0421697), wk = 0.0178571 k( 45) = ( 0.4285714 -0.0619108 -0.4358806), wk = 0.0178571 k( 46) = ( 0.4285714 -0.0619108 -0.2765305), wk = 0.0178571 k( 47) = ( 0.4285714 0.0980589 -0.1377036), wk = 0.0178571 k( 48) = ( 0.4285714 0.0980589 0.0216465), wk = 0.0178571 k( 49) = ( 0.4285714 0.0980589 -0.4564038), wk = 0.0178571 k( 50) = ( 0.4285714 0.0980589 -0.2970537), wk = 0.0178571 k( 51) = ( 0.4285714 -0.3818502 -0.0761340), wk = 0.0178571 k( 52) = ( 0.4285714 -0.3818502 0.0832160), wk = 0.0178571 k( 53) = ( 0.4285714 -0.3818502 -0.3948342), wk = 0.0178571 k( 54) = ( 0.4285714 -0.3818502 -0.2354841), wk = 0.0178571 k( 55) = ( 0.4285714 -0.2218805 -0.0966572), wk = 0.0178571 k( 56) = ( 0.4285714 -0.2218805 0.0626929), wk = 0.0178571 k( 57) = ( 0.4285714 -0.2218805 -0.4153574), wk = 0.0178571 k( 58) = ( 0.4285714 -0.2218805 -0.2560073), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0178571 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 11) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0178571 k( 12) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0178571 k( 13) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 14) = ( 0.1428571 0.0000000 -0.2500000), wk = 0.0178571 k( 15) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0178571 k( 16) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0178571 k( 17) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0178571 k( 18) = ( 0.1428571 0.2500000 -0.2500000), wk = 0.0178571 k( 19) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0178571 k( 21) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.1428571 -0.5000000 -0.2500000), wk = 0.0178571 k( 23) = ( 0.1428571 -0.2500000 0.0000000), wk = 0.0178571 k( 24) = ( 0.1428571 -0.2500000 0.2500000), wk = 0.0178571 k( 25) = ( 0.1428571 -0.2500000 -0.5000000), wk = 0.0178571 k( 26) = ( 0.1428571 -0.2500000 -0.2500000), wk = 0.0178571 k( 27) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0178571 k( 28) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0178571 k( 29) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 30) = ( 0.2857143 0.0000000 -0.2500000), wk = 0.0178571 k( 31) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0178571 k( 32) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0178571 k( 33) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0178571 k( 34) = ( 0.2857143 0.2500000 -0.2500000), wk = 0.0178571 k( 35) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0178571 k( 36) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0178571 k( 37) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 38) = ( 0.2857143 -0.5000000 -0.2500000), wk = 0.0178571 k( 39) = ( 0.2857143 -0.2500000 -0.0000000), wk = 0.0178571 k( 40) = ( 0.2857143 -0.2500000 0.2500000), wk = 0.0178571 k( 41) = ( 0.2857143 -0.2500000 -0.5000000), wk = 0.0178571 k( 42) = ( 0.2857143 -0.2500000 -0.2500000), wk = 0.0178571 k( 43) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 44) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0178571 k( 45) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 46) = ( 0.4285714 0.0000000 -0.2500000), wk = 0.0178571 k( 47) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0178571 k( 48) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0178571 k( 49) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0178571 k( 50) = ( 0.4285714 0.2500000 -0.2500000), wk = 0.0178571 k( 51) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 52) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0178571 k( 53) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 k( 54) = ( 0.4285714 -0.5000000 -0.2500000), wk = 0.0178571 k( 55) = ( 0.4285714 -0.2500000 -0.0000000), wk = 0.0178571 k( 56) = ( 0.4285714 -0.2500000 0.2500000), wk = 0.0178571 k( 57) = ( 0.4285714 -0.2500000 -0.5000000), wk = 0.0178571 k( 58) = ( 0.4285714 -0.2500000 -0.2500000), wk = 0.0178571 Dense grid: 47851 G-vectors FFT dimensions: ( 36, 54, 60) Smooth grid: 44667 G-vectors FFT dimensions: ( 36, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 236, 46) NL pseudopotentials 0.30 Mb ( 118, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 996) G-vector shells 0.01 Mb ( 964) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 236, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.23 Mb ( 164, 2, 46) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 37.99937, renormalised to 38.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 41.3 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 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 = 1.58E-04, avg # of iterations = 3.3 total cpu time spent up to now is 77.7 secs total energy = -161.65776730 Ry Harris-Foulkes estimate = -161.66775717 Ry estimated scf accuracy < 0.05666440 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.8 secs total energy = -161.65445317 Ry Harris-Foulkes estimate = -161.65929525 Ry estimated scf accuracy < 0.02197619 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.0 total cpu time spent up to now is 101.6 secs total energy = -161.65518022 Ry Harris-Foulkes estimate = -161.65545637 Ry estimated scf accuracy < 0.00252715 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 4.6 total cpu time spent up to now is 116.9 secs total energy = -161.65537140 Ry Harris-Foulkes estimate = -161.65543817 Ry estimated scf accuracy < 0.00028011 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-07, avg # of iterations = 3.9 total cpu time spent up to now is 135.8 secs total energy = -161.65543758 Ry Harris-Foulkes estimate = -161.65544315 Ry estimated scf accuracy < 0.00002612 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 150.5 secs total energy = -161.65544124 Ry Harris-Foulkes estimate = -161.65544105 Ry estimated scf accuracy < 0.00000364 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.59E-09, avg # of iterations = 1.3 total cpu time spent up to now is 162.4 secs total energy = -161.65544149 Ry Harris-Foulkes estimate = -161.65544148 Ry estimated scf accuracy < 0.00000086 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.4 total cpu time spent up to now is 177.8 secs total energy = -161.65544163 Ry Harris-Foulkes estimate = -161.65544164 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 2.1 total cpu time spent up to now is 193.2 secs total energy = -161.65544164 Ry Harris-Foulkes estimate = -161.65544166 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 208.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6615 -10.6615 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0478 -7.0478 -4.6155 -4.6155 -1.1885 -1.1885 -1.1467 -1.1467 -0.0887 -0.0887 0.0602 0.0602 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9114 2.9114 5.4215 5.4215 5.5606 5.5606 5.9233 5.9233 6.5024 6.5025 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 = 0.0000 0.0000 0.1594 ( 5575 PWs) bands (ev): -10.6149 -10.6149 -9.4244 -9.4244 -9.0545 -9.0545 -8.6865 -8.6865 -6.8910 -6.8910 -4.5293 -4.5293 -1.4467 -1.4467 -0.9147 -0.9147 -0.1941 -0.1941 0.1560 0.1560 0.9151 0.9151 1.2611 1.2611 1.5591 1.5591 1.9255 1.9255 2.0678 2.0678 2.2486 2.2486 2.5519 2.5519 2.7388 2.7388 2.9016 2.9016 5.4775 5.4775 5.7083 5.7083 5.8127 5.8127 6.4893 6.4893 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 = 0.0000 0.0000-0.3187 ( 5564 PWs) bands (ev): -10.5618 -10.5618 -9.3840 -9.3840 -9.1795 -9.1795 -8.7796 -8.7796 -6.7466 -6.7466 -4.4416 -4.4416 -1.6089 -1.6089 -0.7376 -0.7376 -0.2168 -0.2168 0.1580 0.1580 0.9944 0.9944 0.9981 0.9981 1.6601 1.6601 1.8567 1.8567 2.1097 2.1097 2.3201 2.3201 2.3550 2.3550 2.7378 2.7378 2.8482 2.8482 5.3767 5.3767 5.7450 5.7450 5.9815 5.9815 6.3744 6.3744 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 = 0.0000 0.1600-0.0205 ( 5583 PWs) bands (ev): -10.6012 -10.6012 -9.5961 -9.5961 -8.8712 -8.8712 -8.6367 -8.6367 -6.9552 -6.9552 -4.6367 -4.6367 -1.2694 -1.2694 -0.9160 -0.9160 -0.1646 -0.1646 0.0341 0.0341 0.9198 0.9198 1.3541 1.3541 1.6489 1.6489 1.8398 1.8398 2.0621 2.0621 2.1613 2.1613 2.5559 2.5559 2.7453 2.7453 2.9999 2.9999 5.3598 5.3598 5.4999 5.4999 6.0148 6.0148 6.4358 6.4358 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 = 0.0000 0.1600 0.1388 ( 5588 PWs) bands (ev): -10.5655 -10.5655 -9.5216 -9.5216 -9.0013 -9.0013 -8.7508 -8.7508 -6.8337 -6.8337 -4.5135 -4.5135 -1.2533 -1.2533 -0.9097 -0.9097 -0.3002 -0.3002 0.1708 0.1708 1.0380 1.0380 1.2533 1.2533 1.6217 1.6217 1.7978 1.7978 1.9769 1.9769 2.1452 2.1452 2.4215 2.4215 2.6158 2.6158 2.8021 2.8021 5.4717 5.4717 5.8192 5.8192 5.9672 5.9672 6.4447 6.4447 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 = 0.0000 0.1600-0.3392 ( 5568 PWs) bands (ev): -10.5112 -10.5112 -9.4710 -9.4710 -9.1520 -9.1520 -8.8317 -8.8317 -6.6842 -6.6842 -4.4208 -4.4208 -1.4910 -1.4910 -0.6682 -0.6682 -0.2976 -0.2976 0.1931 0.1931 0.9676 0.9676 1.0792 1.0792 1.5650 1.5650 1.7975 1.7975 2.0240 2.0240 2.1594 2.1594 2.3468 2.3468 2.6246 2.6246 2.8211 2.8211 5.4312 5.4312 5.8571 5.8571 6.0583 6.0583 6.3377 6.3377 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 = 0.0000 0.1600-0.1799 ( 5579 PWs) bands (ev): -10.5520 -10.5520 -9.5589 -9.5589 -9.0313 -9.0313 -8.7033 -8.7033 -6.7950 -6.7950 -4.5465 -4.5465 -1.4823 -1.4823 -0.6860 -0.6860 -0.2691 -0.2691 0.1342 0.1342 0.8774 0.8774 1.2130 1.2130 1.5926 1.5926 1.8340 1.8340 2.0963 2.0963 2.2358 2.2358 2.5332 2.5332 2.6871 2.6871 2.8894 2.8894 5.3395 5.3395 5.7076 5.7076 5.9245 5.9245 6.3834 6.3834 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 = 0.0000-0.3199 0.0410 ( 5598 PWs) bands (ev): -10.5262 -10.5262 -9.7319 -9.7319 -8.8407 -8.8407 -8.6667 -8.6667 -6.8669 -6.8669 -4.6598 -4.6598 -1.1280 -1.1280 -0.9364 -0.9364 -0.2206 -0.2206 0.0235 0.0235 0.9878 0.9878 1.3617 1.3617 1.6872 1.6872 1.7287 1.7287 2.1016 2.1016 2.2032 2.2032 2.4559 2.4559 2.5805 2.5805 2.9810 2.9810 5.2995 5.2995 5.4248 5.4248 6.2140 6.2140 6.2975 6.2975 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 = 0.0000-0.3199 0.2004 ( 5588 PWs) bands (ev): -10.4904 -10.4904 -9.6652 -9.6652 -8.9597 -8.9597 -8.7856 -8.7856 -6.7417 -6.7417 -4.5306 -4.5306 -1.2562 -1.2562 -0.7317 -0.7317 -0.3645 -0.3645 0.1356 0.1356 0.9838 0.9838 1.2741 1.2741 1.5811 1.5811 1.7654 1.7654 2.0320 2.0320 2.1498 2.1498 2.3812 2.3812 2.5151 2.5151 2.8042 2.8042 5.3446 5.3446 5.8544 5.8544 6.1042 6.1042 6.2978 6.2978 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 = 0.0000-0.3199-0.2777 ( 5570 PWs) bands (ev): -10.4510 -10.4510 -9.5788 -9.5788 -9.0709 -9.0709 -8.9239 -8.9239 -6.6246 -6.6246 -4.3995 -4.3995 -1.3052 -1.3052 -0.7328 -0.7328 -0.2680 -0.2680 0.1493 0.1493 0.9221 0.9221 1.2845 1.2845 1.4326 1.4326 1.7430 1.7430 1.9923 1.9923 2.0295 2.0295 2.2163 2.2163 2.5215 2.5215 2.7880 2.7880 5.6481 5.6481 5.8797 5.8797 6.0594 6.0595 6.3201 6.3201 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 = 0.1429-0.0206-0.0391 ( 5569 PWs) bands (ev): -10.6168 -10.6168 -9.4514 -9.4514 -8.8812 -8.8812 -8.6204 -8.6204 -7.0093 -7.0093 -4.6576 -4.6576 -1.2202 -1.2202 -1.1063 -1.1063 -0.4544 -0.4544 -0.0423 -0.0423 0.7333 0.7333 1.0533 1.0533 1.6305 1.6305 1.9294 1.9294 2.0932 2.0932 2.3515 2.3515 2.6666 2.6666 2.8544 2.8544 3.0262 3.0262 5.3074 5.3074 5.6652 5.6652 5.9278 5.9278 6.4883 6.4883 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 = 0.1429-0.0206 0.1203 ( 5575 PWs) bands (ev): -10.5873 -10.5873 -9.4358 -9.4358 -8.9807 -8.9807 -8.6477 -8.6477 -6.9113 -6.9113 -4.6247 -4.6247 -1.4052 -1.4052 -0.9171 -0.9171 -0.3913 -0.3913 -0.0905 -0.0905 0.8267 0.8267 1.0103 1.0103 1.5047 1.5047 1.9217 1.9217 2.0622 2.0622 2.3176 2.3176 2.6203 2.6203 2.7904 2.7904 3.0231 3.0231 5.4406 5.4406 5.7115 5.7115 5.9284 5.9284 6.4709 6.4709 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 = 0.1429-0.0206-0.3578 ( 5572 PWs) bands (ev): -10.5274 -10.5274 -9.3814 -9.3814 -9.1391 -9.1391 -8.7518 -8.7518 -6.7422 -6.7422 -4.5362 -4.5362 -1.5713 -1.5713 -0.7742 -0.7742 -0.2817 -0.2817 -0.1242 -0.1242 0.8990 0.8990 1.0851 1.0851 1.3680 1.3680 1.7497 1.7497 2.0016 2.0016 2.3135 2.3135 2.4752 2.4752 2.7752 2.7752 2.8465 2.8465 5.4808 5.4808 5.8732 5.8732 5.9723 5.9723 6.4974 6.4974 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 = 0.1429-0.0206-0.1984 ( 5582 PWs) bands (ev): -10.5618 -10.5618 -9.3907 -9.3907 -9.0662 -9.0662 -8.7101 -8.7101 -6.8312 -6.8312 -4.5693 -4.5693 -1.4554 -1.4554 -0.9172 -0.9172 -0.4083 -0.4083 -0.0267 -0.0267 0.8949 0.8949 1.1246 1.1246 1.4296 1.4296 1.8595 1.8595 2.1004 2.1004 2.2558 2.2558 2.5515 2.5515 2.6504 2.6504 2.8795 2.8795 5.5357 5.5357 5.7555 5.7555 5.9058 5.9058 6.5604 6.5604 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 = 0.1429 0.1393-0.0596 ( 5584 PWs) bands (ev): -10.5799 -10.5799 -9.5239 -9.5239 -8.8819 -8.8819 -8.6152 -8.6152 -6.9831 -6.9831 -4.6321 -4.6321 -1.3447 -1.3447 -0.9286 -0.9286 -0.4817 -0.4817 -0.0469 -0.0469 0.7747 0.7747 1.0361 1.0361 1.6248 1.6248 1.8606 1.8606 2.0960 2.0960 2.3963 2.3963 2.6116 2.6116 2.8465 2.8465 3.0260 3.0260 5.3327 5.3327 5.5572 5.5572 5.8672 5.8672 6.4988 6.4988 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 = 0.1429 0.1393 0.0998 ( 5575 PWs) bands (ev): -10.5608 -10.5608 -9.4783 -9.4783 -8.9524 -8.9524 -8.6833 -8.6833 -6.9232 -6.9232 -4.5673 -4.5673 -1.3132 -1.3132 -0.9040 -0.9040 -0.4132 -0.4132 -0.0427 -0.0427 0.7858 0.7858 1.0605 1.0605 1.5384 1.5384 1.6927 1.6927 2.0028 2.0028 2.3467 2.3467 2.5889 2.5889 2.7537 2.7537 2.8978 2.8978 5.4615 5.4615 5.8045 5.8045 5.9330 5.9330 6.5256 6.5256 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 = 0.1429 0.1393-0.3783 ( 5576 PWs) bands (ev): -10.5014 -10.5014 -9.4130 -9.4130 -9.1235 -9.1235 -8.7872 -8.7872 -6.7564 -6.7564 -4.4628 -4.4628 -1.5350 -1.5350 -0.6922 -0.6922 -0.2792 -0.2792 -0.1362 -0.1362 0.8593 0.8593 1.1033 1.1033 1.3484 1.3484 1.6665 1.6665 1.9539 1.9539 2.2760 2.2760 2.4612 2.4612 2.6388 2.6388 2.8326 2.8326 5.4992 5.4992 5.8562 5.8562 6.0995 6.0995 6.5157 6.5157 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 = 0.1429 0.1393-0.2189 ( 5586 PWs) bands (ev): -10.5235 -10.5235 -9.4703 -9.4703 -9.0583 -9.0583 -8.7072 -8.7072 -6.8094 -6.8094 -4.5286 -4.5286 -1.5563 -1.5563 -0.7187 -0.7187 -0.4224 -0.4224 -0.0982 -0.0982 0.8799 0.8799 1.1155 1.1155 1.3984 1.3984 1.8310 1.8310 2.1095 2.1095 2.3005 2.3005 2.4959 2.4959 2.7185 2.7185 2.8587 2.8587 5.4699 5.4699 5.6933 5.6933 5.8915 5.8915 6.5254 6.5254 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 = 0.1429-0.3406 0.0020 ( 5593 PWs) bands (ev): -10.4976 -10.4976 -9.6795 -9.6795 -8.8435 -8.8435 -8.6537 -8.6537 -6.8704 -6.8704 -4.6704 -4.6704 -1.2532 -1.2532 -0.8718 -0.8718 -0.5309 -0.5309 -0.0850 -0.0850 0.8428 0.8428 1.1268 1.1268 1.6104 1.6104 1.7490 1.7490 2.0641 2.0641 2.3789 2.3789 2.5959 2.5959 2.7253 2.7253 2.9816 2.9816 5.1590 5.1590 5.5860 5.5860 5.9860 5.9860 6.4182 6.4182 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 = 0.1429-0.3406 0.1613 ( 5589 PWs) bands (ev): -10.4784 -10.4784 -9.6388 -9.6388 -8.9072 -8.9072 -8.7266 -8.7266 -6.8035 -6.8035 -4.6067 -4.6067 -1.2167 -1.2167 -0.7893 -0.7893 -0.5662 -0.5662 -0.0300 -0.0300 0.7190 0.7190 1.2230 1.2230 1.5066 1.5066 1.6775 1.6775 1.9747 1.9747 2.3493 2.3493 2.5119 2.5119 2.6586 2.6586 2.8424 2.8424 5.4170 5.4170 5.7188 5.7188 6.0038 6.0038 6.4370 6.4370 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 = 0.1429-0.3406-0.3167 ( 5567 PWs) bands (ev): -10.4324 -10.4324 -9.5440 -9.5440 -9.0418 -9.0418 -8.8783 -8.8783 -6.6699 -6.6699 -4.4644 -4.4644 -1.3345 -1.3345 -0.7091 -0.7091 -0.3401 -0.3401 -0.1104 -0.1104 0.7983 0.7983 1.1384 1.1384 1.4167 1.4167 1.5450 1.5450 1.9100 1.9100 2.2274 2.2274 2.3650 2.3650 2.4878 2.4878 2.7730 2.7730 5.7020 5.7020 5.8490 5.8490 6.1156 6.1156 6.4844 6.4844 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 = 0.1429-0.3406-0.1574 ( 5578 PWs) bands (ev): -10.4540 -10.4540 -9.5988 -9.5988 -8.9831 -8.9831 -8.7914 -8.7914 -6.7313 -6.7313 -4.5281 -4.5281 -1.3815 -1.3815 -0.6851 -0.6851 -0.4600 -0.4600 -0.1379 -0.1379 0.9325 0.9325 1.1156 1.1156 1.4966 1.4966 1.6745 1.6745 2.0103 2.0103 2.2338 2.2338 2.4142 2.4142 2.5332 2.5332 2.8138 2.8138 5.4385 5.4385 5.8610 5.8610 6.0702 6.0702 6.4236 6.4236 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 = 0.1429-0.1806-0.0185 ( 5584 PWs) bands (ev): -10.5449 -10.5449 -9.5999 -9.5999 -8.8418 -8.8418 -8.6595 -8.6595 -6.8930 -6.8930 -4.6952 -4.6952 -1.2031 -1.2031 -1.0027 -1.0027 -0.4411 -0.4411 -0.1282 -0.1282 0.8369 0.8369 1.1785 1.1785 1.5792 1.5792 1.8237 1.8237 2.0833 2.0833 2.2380 2.2380 2.5807 2.5807 2.8388 2.8388 2.9792 2.9792 5.1526 5.1526 5.6509 5.6509 6.1556 6.1556 6.3267 6.3267 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 = 0.1429-0.1806 0.1408 ( 5580 PWs) bands (ev): -10.5123 -10.5123 -9.5891 -9.5891 -8.9500 -8.9500 -8.6780 -8.6780 -6.7873 -6.7873 -4.6664 -4.6664 -1.3656 -1.3656 -0.7850 -0.7850 -0.4843 -0.4843 -0.0618 -0.0618 0.7643 0.7643 1.0573 1.0573 1.5177 1.5177 1.9131 1.9131 2.0441 2.0441 2.2847 2.2847 2.5400 2.5400 2.7828 2.7828 2.9418 2.9418 5.3744 5.3744 5.5489 5.5489 6.1202 6.1202 6.3170 6.3170 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 = 0.1429-0.1806-0.3372 ( 5566 PWs) bands (ev): -10.4643 -10.4643 -9.4985 -9.4985 -9.0948 -9.0948 -8.8145 -8.8145 -6.6530 -6.6530 -4.5395 -4.5395 -1.4083 -1.4083 -0.7142 -0.7142 -0.4287 -0.4287 -0.0342 -0.0342 0.8693 0.8693 1.0334 1.0334 1.4450 1.4450 1.7094 1.7094 1.9287 1.9287 2.1456 2.1456 2.4723 2.4723 2.6110 2.6110 2.7882 2.7882 5.5933 5.5933 5.8730 5.8730 6.1148 6.1148 6.4203 6.4203 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 = 0.1429-0.1806-0.1779 ( 5566 PWs) bands (ev): -10.5010 -10.5010 -9.5138 -9.5138 -8.9949 -8.9949 -8.7889 -8.7889 -6.7503 -6.7503 -4.5691 -4.5691 -1.2622 -1.2622 -0.9010 -0.9010 -0.4567 -0.4567 -0.0685 -0.0685 0.9093 0.9093 1.2321 1.2321 1.5266 1.5266 1.7141 1.7141 1.9867 1.9867 2.1324 2.1324 2.4172 2.4172 2.5492 2.5492 2.7894 2.7894 5.4846 5.4846 5.9449 5.9449 6.1125 6.1125 6.4309 6.4309 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 = 0.2857-0.0413-0.0781 ( 5573 PWs) bands (ev): -10.5094 -10.5094 -9.4130 -9.4130 -8.8453 -8.8453 -8.6394 -8.6394 -6.9204 -6.9204 -4.7782 -4.7782 -1.3083 -1.3083 -1.0802 -1.0802 -0.7922 -0.7922 -0.3835 -0.3835 0.3712 0.3712 1.0910 1.0910 1.4582 1.4582 1.7651 1.7651 1.9407 1.9407 2.2205 2.2205 2.6321 2.6321 2.8122 2.8122 3.2332 3.2332 5.3635 5.3635 5.8572 5.8572 6.0183 6.0183 6.4064 6.4064 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 = 0.2857-0.0413 0.0812 ( 5568 PWs) bands (ev): -10.4949 -10.4949 -9.4217 -9.4217 -8.8912 -8.8912 -8.6279 -8.6279 -6.8759 -6.8759 -4.7839 -4.7839 -1.3592 -1.3592 -1.0012 -1.0012 -0.7521 -0.7521 -0.4474 -0.4474 0.5135 0.5135 0.8470 0.8470 1.3667 1.3667 1.7788 1.7788 1.9896 1.9896 2.2722 2.2722 2.6858 2.6858 2.7582 2.7582 3.3430 3.3430 5.3642 5.3642 5.6868 5.6868 6.1444 6.1444 6.3244 6.3244 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 = 0.2857-0.0413-0.3968 ( 5579 PWs) bands (ev): -10.4445 -10.4445 -9.3822 -9.3822 -9.0348 -9.0348 -8.6966 -8.6966 -6.7313 -6.7313 -4.7450 -4.7450 -1.4822 -1.4822 -0.8817 -0.8817 -0.6315 -0.6315 -0.4502 -0.4502 0.8189 0.8189 0.9481 0.9481 1.1193 1.1193 1.5652 1.5652 1.7507 1.7507 2.2565 2.2565 2.4768 2.4768 2.7206 2.7206 3.1742 3.1742 5.5848 5.5848 5.7484 5.7484 6.2643 6.2643 6.4957 6.4957 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 = 0.2857-0.0413-0.2375 ( 5584 PWs) bands (ev): -10.4611 -10.4611 -9.3662 -9.3662 -9.0060 -9.0060 -8.6998 -8.6998 -6.7728 -6.7728 -4.7391 -4.7391 -1.4388 -1.4388 -0.9580 -0.9580 -0.6836 -0.6836 -0.3965 -0.3965 0.6283 0.6283 1.1345 1.1345 1.2399 1.2399 1.6697 1.6697 1.8458 1.8458 2.2317 2.2317 2.4048 2.4048 2.6768 2.6768 2.9523 2.9523 5.6289 5.6289 5.8200 5.8200 6.2476 6.2476 6.5909 6.5909 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 = 0.2857 0.1187-0.0986 ( 5606 PWs) bands (ev): -10.4958 -10.4958 -9.4275 -9.4275 -8.8698 -8.8698 -8.6098 -8.6098 -6.9664 -6.9664 -4.7034 -4.7034 -1.4407 -1.4407 -0.9597 -0.9597 -0.8616 -0.8616 -0.3830 -0.3830 0.4144 0.4144 1.0055 1.0055 1.5691 1.5691 1.8328 1.8328 1.9367 1.9367 2.3603 2.3603 2.5226 2.5226 2.8535 2.8535 3.1992 3.1992 5.3545 5.3545 5.6911 5.6911 5.8049 5.8049 6.4620 6.4620 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 = 0.2857 0.1187 0.0607 ( 5587 PWs) bands (ev): -10.4911 -10.4911 -9.4107 -9.4107 -8.8852 -8.8852 -8.6338 -8.6338 -6.9607 -6.9607 -4.6874 -4.6874 -1.4219 -1.4219 -0.8788 -0.8788 -0.7958 -0.7958 -0.3120 -0.3120 0.3411 0.3411 0.9219 0.9219 1.3953 1.3953 1.6542 1.6542 1.9055 1.9055 2.3717 2.3717 2.6120 2.6120 2.8156 2.8156 3.2664 3.2664 5.3118 5.3118 5.8668 5.8668 5.9715 5.9715 6.4251 6.4251 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 = 0.2857 0.1187-0.4173 ( 5566 PWs) bands (ev): -10.4418 -10.4418 -9.3635 -9.3635 -9.0316 -9.0316 -8.7085 -8.7085 -6.8221 -6.8221 -4.6348 -4.6348 -1.5634 -1.5634 -0.7887 -0.7887 -0.5924 -0.5924 -0.3307 -0.3307 0.5800 0.5800 1.0362 1.0362 1.1867 1.1867 1.4388 1.4388 1.6907 1.6907 2.2230 2.2230 2.5346 2.5346 2.7617 2.7617 3.0964 3.0964 5.4159 5.4159 6.0134 6.0134 6.1609 6.1609 6.5628 6.5628 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 = 0.2857 0.1187-0.2580 ( 5590 PWs) bands (ev): -10.4471 -10.4471 -9.3837 -9.3837 -9.0165 -9.0165 -8.6817 -8.6817 -6.8259 -6.8259 -4.6514 -4.6514 -1.5881 -1.5881 -0.8614 -0.8614 -0.6791 -0.6791 -0.3869 -0.3869 0.6320 0.6320 1.0607 1.0607 1.3526 1.3526 1.6435 1.6435 1.8941 1.8941 2.1838 2.1838 2.4669 2.4669 2.6163 2.6163 3.0898 3.0898 5.5182 5.5182 5.6982 5.6982 6.0678 6.0678 6.6258 6.6258 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 = 0.2857-0.3612-0.0371 ( 5592 PWs) bands (ev): -10.4309 -10.4309 -9.5522 -9.5522 -8.8470 -8.8470 -8.6294 -8.6294 -6.8897 -6.8897 -4.7145 -4.7145 -1.4497 -1.4497 -0.9810 -0.9810 -0.7995 -0.7995 -0.3613 -0.3613 0.4791 0.4791 1.1396 1.1396 1.4337 1.4337 1.6944 1.6944 2.0186 2.0186 2.2898 2.2898 2.4891 2.4891 2.8594 2.8594 3.2198 3.2198 5.2461 5.2461 5.6320 5.6320 5.8151 5.8151 6.4509 6.4509 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 = 0.2857-0.3612 0.1223 ( 5593 PWs) bands (ev): -10.4257 -10.4257 -9.5366 -9.5366 -8.8640 -8.8640 -8.6550 -8.6550 -6.8748 -6.8748 -4.7062 -4.7062 -1.3877 -1.3877 -0.9348 -0.9348 -0.7290 -0.7290 -0.2974 -0.2974 0.2978 0.2978 1.1238 1.1238 1.3519 1.3519 1.6167 1.6167 1.8687 1.8687 2.2945 2.2945 2.5541 2.5541 2.7701 2.7701 3.3176 3.3176 5.2720 5.2720 5.7564 5.7564 5.9630 5.9630 6.4073 6.4073 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 = 0.2857-0.3612-0.3558 ( 5580 PWs) bands (ev): -10.3888 -10.3888 -9.4612 -9.4612 -8.9738 -8.9738 -8.7738 -8.7738 -6.7773 -6.7773 -4.6144 -4.6144 -1.4530 -1.4530 -0.7179 -0.7179 -0.6014 -0.6014 -0.3183 -0.3183 0.5046 0.5046 0.9190 0.9190 1.1659 1.1659 1.4451 1.4451 1.8118 1.8118 2.1234 2.1234 2.4066 2.4066 2.6370 2.6370 3.1495 3.1495 5.4471 5.4471 5.9532 5.9532 6.2751 6.2751 6.5172 6.5172 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 = 0.2857-0.3612-0.1964 ( 5595 PWs) bands (ev): -10.3945 -10.3945 -9.4811 -9.4811 -8.9582 -8.9582 -8.7436 -8.7436 -6.7907 -6.7907 -4.6224 -4.6224 -1.4987 -1.4987 -0.7824 -0.7824 -0.6637 -0.6637 -0.4380 -0.4380 0.6198 0.6198 1.1009 1.1009 1.3620 1.3620 1.5695 1.5695 1.8299 1.8299 2.0826 2.0826 2.3169 2.3169 2.6013 2.6013 3.1086 3.1086 5.5425 5.5425 5.7544 5.7544 6.1311 6.1311 6.5597 6.5597 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 = 0.2857-0.2012-0.0576 ( 5589 PWs) bands (ev): -10.4473 -10.4473 -9.5348 -9.5348 -8.8139 -8.8139 -8.6676 -8.6676 -6.8424 -6.8424 -4.7895 -4.7895 -1.3366 -1.3366 -1.0864 -1.0864 -0.7012 -0.7012 -0.4130 -0.4130 0.4498 0.4498 1.1773 1.1773 1.4761 1.4761 1.7301 1.7301 1.9395 1.9395 2.1542 2.1542 2.4870 2.4870 2.7506 2.7506 3.2712 3.2712 5.2437 5.2437 5.8784 5.8784 6.0353 6.0353 6.3474 6.3474 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 = 0.2857-0.2012 0.1018 ( 5591 PWs) bands (ev): -10.4299 -10.4299 -9.5453 -9.5453 -8.8722 -8.8722 -8.6474 -8.6474 -6.7881 -6.7881 -4.8051 -4.8051 -1.3206 -1.3206 -1.0388 -1.0388 -0.7624 -0.7624 -0.3651 -0.3651 0.4029 0.4029 1.1040 1.1040 1.3687 1.3687 1.7096 1.7096 1.9699 1.9699 2.1673 2.1673 2.5556 2.5556 2.7858 2.7858 3.3985 3.3985 5.2093 5.2093 5.7439 5.7439 5.9911 5.9911 6.3454 6.3454 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 = 0.2857-0.2012-0.3763 ( 5584 PWs) bands (ev): -10.3916 -10.3916 -9.4757 -9.4757 -8.9876 -8.9876 -8.7543 -8.7543 -6.6872 -6.6872 -4.7244 -4.7244 -1.3423 -1.3423 -0.8526 -0.8526 -0.7237 -0.7237 -0.3524 -0.3524 0.6642 0.6642 0.8764 0.8764 1.2414 1.2414 1.6366 1.6366 1.7849 1.7849 2.0659 2.0659 2.2941 2.2941 2.6657 2.6657 3.2043 3.2043 5.5918 5.5918 5.9159 5.9159 6.0980 6.0980 6.5350 6.5350 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 = 0.2857-0.2012-0.2169 ( 5578 PWs) bands (ev): -10.4108 -10.4108 -9.4623 -9.4623 -8.9342 -8.9342 -8.7744 -8.7744 -6.7378 -6.7378 -4.7093 -4.7093 -1.3312 -1.3312 -0.9392 -0.9392 -0.6029 -0.6029 -0.4777 -0.4777 0.6048 0.6048 1.1453 1.1453 1.2933 1.2933 1.6363 1.6363 1.8429 1.8429 2.1281 2.1281 2.2750 2.2750 2.4866 2.4866 3.0067 3.0067 5.5899 5.5899 6.0983 6.0983 6.1850 6.1850 6.4935 6.4935 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 = 0.4286-0.0619-0.1172 ( 5584 PWs) bands (ev): -10.4145 -10.4145 -9.3874 -9.3874 -8.8064 -8.8064 -8.6638 -8.6638 -6.8459 -6.8459 -4.9012 -4.9012 -1.4146 -1.4146 -1.0848 -1.0848 -0.9001 -0.9001 -0.6502 -0.6502 0.2860 0.2860 1.1354 1.1354 1.3675 1.3675 1.5914 1.5914 1.7827 1.7827 1.9483 1.9483 2.5378 2.5378 2.7705 2.7705 3.2094 3.2094 5.4311 5.4311 6.0889 6.0889 6.1352 6.1352 6.4216 6.4216 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 = 0.4286-0.0619 0.0422 ( 5590 PWs) bands (ev): -10.4014 -10.4014 -9.3977 -9.3977 -8.8532 -8.8532 -8.6422 -8.6422 -6.8071 -6.8071 -4.9103 -4.9103 -1.3695 -1.3695 -1.1062 -1.1062 -0.8682 -0.8682 -0.7071 -0.7071 0.3067 0.3067 0.9603 0.9603 1.2726 1.2726 1.6068 1.6068 1.9158 1.9158 2.1043 2.1043 2.5381 2.5381 2.6549 2.6549 3.3375 3.3375 5.4040 5.4040 5.9270 5.9270 6.0881 6.0881 6.4298 6.4298 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 = 0.4286-0.0619-0.4359 ( 5603 PWs) bands (ev): -10.3712 -10.3712 -9.3884 -9.3884 -8.9373 -8.9373 -8.6624 -8.6624 -6.7214 -6.7214 -4.9091 -4.9091 -1.3905 -1.3905 -0.9919 -0.9919 -0.8892 -0.8892 -0.7557 -0.7557 0.7021 0.7021 0.9313 0.9313 1.0833 1.0833 1.3959 1.3959 1.6787 1.6787 1.9590 1.9590 2.6179 2.6179 2.6988 2.6988 3.4456 3.4456 5.4212 5.4212 5.7433 5.7433 6.0615 6.0615 6.7757 6.7757 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 = 0.4286-0.0619-0.2765 ( 5583 PWs) bands (ev): -10.3855 -10.3855 -9.3737 -9.3737 -8.9091 -8.9091 -8.6700 -8.6700 -6.7598 -6.7598 -4.8989 -4.8989 -1.4119 -1.4119 -1.0407 -1.0407 -0.8787 -0.8787 -0.6576 -0.6576 0.4087 0.4087 1.0007 1.0007 1.2611 1.2611 1.6183 1.6183 1.7544 1.7544 2.1388 2.1388 2.3671 2.3671 2.6008 2.6008 3.1122 3.1122 5.4860 5.4860 5.9835 5.9835 6.3413 6.3413 6.5266 6.5266 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 = 0.4286 0.0981-0.1377 ( 5589 PWs) bands (ev): -10.4068 -10.4068 -9.3852 -9.3852 -8.8423 -8.8423 -8.6255 -8.6255 -6.9134 -6.9134 -4.8145 -4.8145 -1.5204 -1.5204 -1.0827 -1.0827 -0.8936 -0.8936 -0.6546 -0.6546 0.3432 0.3432 1.0174 1.0174 1.4295 1.4295 1.7494 1.7494 1.8347 1.8347 2.1458 2.1458 2.3667 2.3667 2.7074 2.7074 3.3016 3.3016 5.3931 5.3931 5.7073 5.7073 5.9745 5.9745 6.4991 6.4991 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 = 0.4286 0.0981 0.0216 ( 5593 PWs) bands (ev): -10.4037 -10.4037 -9.3730 -9.3730 -8.8476 -8.8476 -8.6456 -8.6456 -6.9169 -6.9169 -4.8006 -4.8006 -1.4753 -1.4753 -1.0142 -1.0142 -0.8595 -0.8595 -0.5654 -0.5654 0.1908 0.1908 0.9031 0.9031 1.2736 1.2736 1.6223 1.6223 1.8765 1.8765 2.2183 2.2183 2.4314 2.4314 2.6775 2.6775 3.3583 3.3583 5.3669 5.3669 5.7899 5.7899 6.1961 6.1961 6.3448 6.3448 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 = 0.4286 0.0981-0.4564 ( 5593 PWs) bands (ev): -10.3733 -10.3733 -9.3624 -9.3624 -8.9394 -8.9394 -8.6617 -8.6617 -6.8298 -6.8298 -4.8013 -4.8013 -1.5592 -1.5592 -0.9317 -0.9317 -0.7821 -0.7821 -0.5410 -0.5410 0.4489 0.4489 0.9066 0.9066 1.1230 1.1230 1.4113 1.4113 1.5821 1.5821 2.1024 2.1024 2.5380 2.5380 2.7299 2.7299 3.4184 3.4184 5.2878 5.2878 5.8114 5.8114 6.2651 6.2651 6.5724 6.5724 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 = 0.4286 0.0981-0.2971 ( 5571 PWs) bands (ev): -10.3766 -10.3766 -9.3750 -9.3750 -8.9335 -8.9335 -8.6418 -8.6418 -6.8256 -6.8256 -4.8159 -4.8159 -1.5735 -1.5735 -1.1067 -1.1067 -0.7601 -0.7601 -0.5548 -0.5548 0.3581 0.3581 1.0824 1.0824 1.3268 1.3268 1.5830 1.5830 1.7761 1.7761 2.1169 2.1169 2.3312 2.3312 2.6029 2.6029 3.2878 3.2878 5.4243 5.4243 5.6025 5.6025 6.2866 6.2866 6.6219 6.6219 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 = 0.4286-0.3819-0.0761 ( 5596 PWs) bands (ev): -10.3748 -10.3748 -9.4376 -9.4376 -8.8479 -8.8479 -8.6163 -8.6163 -6.9179 -6.9179 -4.7722 -4.7722 -1.5845 -1.5845 -1.1072 -1.1072 -0.8709 -0.8709 -0.6185 -0.6185 0.4284 0.4284 1.0953 1.0953 1.2727 1.2727 1.7213 1.7213 1.9495 1.9495 2.1553 2.1553 2.3577 2.3577 2.7364 2.7364 3.3443 3.3443 5.3104 5.3104 5.4869 5.4869 5.8493 5.8493 6.6732 6.6732 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 = 0.4286-0.3819 0.0832 ( 5599 PWs) bands (ev): -10.3705 -10.3705 -9.4279 -9.4279 -8.8613 -8.8613 -8.6298 -8.6298 -6.9112 -6.9112 -4.7715 -4.7715 -1.5564 -1.5564 -1.0983 -1.0983 -0.7136 -0.7136 -0.5118 -0.5118 0.1383 0.1383 1.0978 1.0978 1.3195 1.3195 1.5517 1.5517 1.7564 1.7564 2.1536 2.1536 2.4319 2.4319 2.7517 2.7517 3.4517 3.4517 5.1851 5.1851 5.7347 5.7347 6.1509 6.1509 6.3675 6.3675 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 = 0.4286-0.3819-0.3948 ( 5591 PWs) bands (ev): -10.3518 -10.3518 -9.3895 -9.3895 -8.9164 -8.9164 -8.6873 -8.6873 -6.8700 -6.8700 -4.7385 -4.7385 -1.5978 -1.5978 -0.8590 -0.8590 -0.6512 -0.6512 -0.4787 -0.4787 0.3272 0.3272 0.8263 0.8263 0.9854 0.9854 1.4498 1.4498 1.6425 1.6425 2.1097 2.1097 2.5081 2.5081 2.6549 2.6549 3.4865 3.4865 5.1442 5.1442 6.0565 6.0565 6.2212 6.2212 6.4403 6.4403 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 = 0.4286-0.3819-0.2355 ( 5593 PWs) bands (ev): -10.3563 -10.3563 -9.4006 -9.4006 -8.9033 -8.9033 -8.6723 -8.6723 -6.8762 -6.8762 -4.7397 -4.7397 -1.5777 -1.5777 -1.0122 -1.0122 -0.7249 -0.7249 -0.5685 -0.5685 0.3218 0.3218 1.0663 1.0663 1.2971 1.2971 1.5956 1.5956 1.6953 1.6953 1.9901 1.9901 2.4032 2.4032 2.6220 2.6220 3.3117 3.3117 5.2941 5.2941 5.7593 5.7593 6.1738 6.1738 6.5647 6.5647 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 = 0.4286-0.2219-0.0967 ( 5586 PWs) bands (ev): -10.3832 -10.3832 -9.4387 -9.4387 -8.8159 -8.8159 -8.6508 -8.6508 -6.8535 -6.8535 -4.8550 -4.8550 -1.4963 -1.4963 -1.1412 -1.1412 -0.8064 -0.8064 -0.6437 -0.6437 0.3570 0.3570 1.0426 1.0426 1.4989 1.4989 1.6342 1.6342 1.8686 1.8686 2.0132 2.0132 2.3445 2.3445 2.6755 2.6755 3.3182 3.3182 5.3555 5.3555 5.8487 5.8487 6.0343 6.0343 6.5132 6.5132 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 = 0.4286-0.2219 0.0627 ( 5593 PWs) bands (ev): -10.3676 -10.3676 -9.4522 -9.4522 -8.8663 -8.8663 -8.6271 -8.6271 -6.8045 -6.8045 -4.8779 -4.8779 -1.4681 -1.4681 -1.1946 -1.1946 -0.7799 -0.7799 -0.5632 -0.5632 0.2139 0.2139 1.1747 1.1747 1.3762 1.3762 1.5132 1.5132 1.8373 1.8373 2.0711 2.0711 2.4376 2.4376 2.7054 2.7054 3.4432 3.4432 5.2824 5.2824 5.6537 5.6537 6.2477 6.2477 6.3697 6.3697 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 = 0.4286-0.2219-0.4154 ( 5590 PWs) bands (ev): -10.3494 -10.3494 -9.4148 -9.4148 -8.9160 -8.9160 -8.6872 -8.6872 -6.7675 -6.7675 -4.8391 -4.8391 -1.4457 -1.4457 -0.9670 -0.9670 -0.8361 -0.8361 -0.5732 -0.5732 0.4871 0.4871 0.8366 0.8366 1.1487 1.1487 1.4587 1.4587 1.7210 1.7210 1.9565 1.9565 2.4342 2.4342 2.6945 2.6945 3.4873 3.4873 5.3895 5.3895 5.7091 5.7091 6.1643 6.1643 6.6684 6.6684 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 = 0.4286-0.2219-0.2560 ( 5586 PWs) bands (ev): -10.3657 -10.3657 -9.3990 -9.3990 -8.8668 -8.8668 -8.7125 -8.7125 -6.8150 -6.8150 -4.8169 -4.8169 -1.4244 -1.4244 -0.9654 -0.9654 -0.8621 -0.8621 -0.6183 -0.6183 0.3600 0.3600 0.9631 0.9631 1.2486 1.2486 1.5623 1.5623 1.8612 1.8612 2.0810 2.0810 2.2555 2.2555 2.5689 2.5689 3.1714 3.1714 5.5109 5.5109 5.9248 5.9248 6.2946 6.2946 6.4464 6.4464 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 the Fermi energy is 4.6164 ev ! total energy = -161.65544165 Ry Harris-Foulkes estimate = -161.65544166 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.48509098 Ry hartree contribution = 17.19669225 Ry xc contribution = -71.66576793 Ry ewald contribution = -103.70127500 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PI2.save init_run : 8.23s CPU 18.20s WALL ( 1 calls) electrons : 164.26s CPU 166.91s WALL ( 1 calls) Called by init_run: wfcinit : 4.31s CPU 5.31s WALL ( 1 calls) potinit : 0.38s CPU 1.69s WALL ( 1 calls) Called by electrons: c_bands : 139.59s CPU 140.51s WALL ( 11 calls) sum_band : 21.76s CPU 22.13s WALL ( 11 calls) v_of_rho : 0.20s CPU 1.11s WALL ( 11 calls) v_h : 0.03s CPU 0.08s WALL ( 11 calls) v_xc : 0.17s CPU 0.78s WALL ( 11 calls) newd : 2.53s CPU 2.82s WALL ( 11 calls) mix_rho : 0.33s CPU 1.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.56s WALL ( 1334 calls) cegterg : 131.31s CPU 132.03s WALL ( 638 calls) Called by sum_band: sum_band:bec : 2.27s CPU 2.51s WALL ( 638 calls) addusdens : 0.72s CPU 0.73s WALL ( 11 calls) Called by *egterg: h_psi : 86.69s CPU 88.36s WALL ( 2184 calls) s_psi : 9.63s CPU 9.67s WALL ( 2184 calls) g_psi : 0.16s CPU 0.16s WALL ( 1488 calls) cdiaghg : 18.66s CPU 18.43s WALL ( 2068 calls) cegterg:over : 8.57s CPU 8.11s WALL ( 1488 calls) cegterg:upda : 1.36s CPU 1.90s WALL ( 1488 calls) cegterg:last : 0.72s CPU 0.98s WALL ( 638 calls) Called by h_psi: h_psi:vloc : 67.71s CPU 68.54s WALL ( 2184 calls) h_psi:vnl : 18.87s CPU 19.60s WALL ( 2184 calls) add_vuspsi : 6.94s CPU 7.75s WALL ( 2184 calls) General routines calbec : 16.38s CPU 16.02s WALL ( 2822 calls) fft : 0.80s CPU 2.02s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 77.14s CPU 77.87s WALL ( 362436 calls) interpolate : 0.11s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 47.00s CPU 47.03s WALL ( 362859 calls) PWSCF : 3m 2.97s CPU 3m39.11s WALL This run was terminated on: 1: 2:45 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=