Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 1:14:38 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 18 5 773 615 97 Max 22 19 6 779 628 102 Sum 1513 1311 381 55949 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 = 172.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 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: /users/gautes/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: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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, 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 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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: 55949 G-vectors FFT dimensions: ( 36, 60, 60) Smooth grid: 44667 G-vectors FFT dimensions: ( 36, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 150, 46) NL pseudopotentials 0.23 Mb ( 75, 204) Each V/rho on FFT grid 0.03 Mb ( 2160) Each G-vector array 0.01 Mb ( 779) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 150, 184) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.29 Mb ( 204, 2, 46) Arrays for rho mixing 0.26 Mb ( 2160, 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 5.4 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 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 = 1.59E-04, avg # of iterations = 3.3 total cpu time spent up to now is 28.6 secs total energy = -161.65033690 Ry Harris-Foulkes estimate = -161.66865015 Ry estimated scf accuracy < 0.05744699 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.1 secs total energy = -161.65034925 Ry Harris-Foulkes estimate = -161.65820431 Ry estimated scf accuracy < 0.01260888 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50.7 secs total energy = -161.65125335 Ry Harris-Foulkes estimate = -161.66114715 Ry estimated scf accuracy < 0.02610477 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -161.65590944 Ry Harris-Foulkes estimate = -161.65599813 Ry estimated scf accuracy < 0.00023386 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 3.6 total cpu time spent up to now is 74.8 secs total energy = -161.65598694 Ry Harris-Foulkes estimate = -161.65600724 Ry estimated scf accuracy < 0.00004068 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 85.5 secs total energy = -161.65599609 Ry Harris-Foulkes estimate = -161.65599729 Ry estimated scf accuracy < 0.00000287 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 96.1 secs total energy = -161.65599685 Ry Harris-Foulkes estimate = -161.65599689 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 2.3 total cpu time spent up to now is 107.2 secs total energy = -161.65599688 Ry Harris-Foulkes estimate = -161.65599689 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 2.0 total cpu time spent up to now is 118.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6661 -10.6661 -9.4724 -9.4724 -8.8964 -8.8964 -8.6163 -8.6163 -7.0543 -7.0543 -4.6131 -4.6131 -1.1906 -1.1906 -1.1481 -1.1481 -0.0800 -0.0800 0.0582 0.0582 0.7977 0.7977 1.3384 1.3384 1.7053 1.7053 1.9174 1.9174 1.9792 1.9792 2.2923 2.2923 2.6946 2.6946 2.8481 2.8481 2.9104 2.9104 5.4152 5.4152 5.5573 5.5573 5.9187 5.9187 6.5003 6.5003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.6196 -10.6196 -9.4269 -9.4269 -9.0563 -9.0563 -8.6885 -8.6885 -6.8974 -6.8974 -4.5266 -4.5266 -1.4490 -1.4490 -0.9154 -0.9154 -0.1928 -0.1928 0.1606 0.1606 0.9127 0.9127 1.2643 1.2643 1.5596 1.5596 1.9255 1.9255 2.0696 2.0696 2.2481 2.2481 2.5520 2.5520 2.7372 2.7372 2.8998 2.8998 5.4725 5.4725 5.7043 5.7043 5.8090 5.8090 6.4870 6.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5667 -10.5667 -9.3865 -9.3865 -9.1814 -9.1814 -8.7816 -8.7816 -6.7531 -6.7531 -4.4384 -4.4384 -1.6112 -1.6112 -0.7377 -0.7377 -0.2189 -0.2189 0.1653 0.1653 0.9922 0.9922 0.9969 0.9969 1.6652 1.6652 1.8556 1.8556 2.1124 2.1124 2.3198 2.3198 2.3550 2.3550 2.7358 2.7358 2.8466 2.8466 5.3723 5.3723 5.7428 5.7428 5.9750 5.9750 6.3731 6.3731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.6060 -10.6060 -9.5985 -9.5985 -8.8731 -8.8731 -8.6387 -8.6387 -6.9616 -6.9616 -4.6346 -4.6346 -1.2715 -1.2715 -0.9179 -0.9179 -0.1569 -0.1569 0.0326 0.0326 0.9189 0.9189 1.3595 1.3595 1.6474 1.6474 1.8395 1.8395 2.0640 2.0640 2.1613 2.1613 2.5547 2.5547 2.7446 2.7446 2.9982 2.9982 5.3540 5.3540 5.4957 5.4957 6.0104 6.0104 6.4334 6.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5704 -10.5704 -9.5241 -9.5241 -9.0032 -9.0032 -8.7528 -8.7528 -6.8400 -6.8400 -4.5109 -4.5109 -1.2554 -1.2554 -0.9110 -0.9110 -0.2997 -0.2997 0.1755 0.1755 1.0370 1.0370 1.2550 1.2550 1.6225 1.6225 1.7967 1.7967 1.9800 1.9800 2.1447 2.1447 2.4203 2.4203 2.6159 2.6159 2.8009 2.8009 5.4669 5.4669 5.8155 5.8155 5.9636 5.9636 6.4422 6.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5162 -10.5162 -9.4735 -9.4735 -9.1538 -9.1538 -8.8337 -8.8337 -6.6904 -6.6904 -4.4178 -4.4178 -1.4932 -1.4932 -0.6692 -0.6692 -0.2996 -0.2996 0.2000 0.2000 0.9659 0.9659 1.0775 1.0775 1.5654 1.5654 1.8006 1.8006 2.0282 2.0282 2.1591 2.1591 2.3463 2.3463 2.6232 2.6232 2.8194 2.8194 5.4279 5.4279 5.8522 5.8522 6.0541 6.0541 6.3361 6.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5569 -10.5569 -9.5613 -9.5613 -9.0331 -9.0331 -8.7053 -8.7053 -6.8013 -6.8013 -4.5440 -4.5440 -1.4846 -1.4846 -0.6872 -0.6872 -0.2680 -0.2680 0.1389 0.1389 0.8755 0.8755 1.2143 1.2143 1.5930 1.5930 1.8373 1.8373 2.0985 2.0985 2.2346 2.2346 2.5331 2.5331 2.6855 2.6855 2.8873 2.8873 5.3357 5.3357 5.7019 5.7019 5.9203 5.9203 6.3814 6.3814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5312 -10.5312 -9.7342 -9.7342 -8.8425 -8.8425 -8.6687 -8.6687 -6.8730 -6.8730 -4.6579 -4.6579 -1.1300 -1.1300 -0.9390 -0.9390 -0.2128 -0.2128 0.0218 0.0218 0.9862 0.9862 1.3687 1.3687 1.6884 1.6884 1.7271 1.7271 2.1026 2.1026 2.2036 2.2036 2.4544 2.4544 2.5797 2.5797 2.9795 2.9795 5.2923 5.2923 5.4212 5.4212 6.2095 6.2095 6.2958 6.2958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4955 -10.4955 -9.6675 -9.6675 -8.9616 -8.9616 -8.7876 -8.7876 -6.7477 -6.7477 -4.5282 -4.5282 -1.2584 -1.2584 -0.7335 -0.7335 -0.3635 -0.3635 0.1396 0.1396 0.9834 0.9834 1.2749 1.2749 1.5804 1.5804 1.7705 1.7705 2.0330 2.0330 2.1493 2.1493 2.3799 2.3799 2.5148 2.5148 2.8027 2.8027 5.3397 5.3397 5.8500 5.8500 6.1001 6.1001 6.2960 6.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4562 -10.4562 -9.5811 -9.5811 -9.0727 -9.0727 -8.9258 -8.9258 -6.6307 -6.6307 -4.3966 -4.3966 -1.3075 -1.3075 -0.7345 -0.7345 -0.2701 -0.2701 0.1553 0.1553 0.9216 0.9216 1.2824 1.2824 1.4323 1.4323 1.7481 1.7481 1.9927 1.9927 2.0329 2.0329 2.2157 2.2157 2.5204 2.5204 2.7860 2.7860 5.6455 5.6455 5.8748 5.8748 6.0547 6.0547 6.3189 6.3189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.6216 -10.6216 -9.4539 -9.4539 -8.8831 -8.8831 -8.6224 -8.6224 -7.0158 -7.0158 -4.6547 -4.6547 -1.2221 -1.2221 -1.1077 -1.1077 -0.4491 -0.4491 -0.0422 -0.0422 0.7362 0.7362 1.0523 1.0523 1.6287 1.6287 1.9288 1.9288 2.0926 2.0926 2.3528 2.3528 2.6658 2.6658 2.8534 2.8534 3.0283 3.0283 5.3025 5.3025 5.6610 5.6610 5.9233 5.9233 6.4865 6.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5921 -10.5921 -9.4383 -9.4383 -8.9826 -8.9826 -8.6498 -8.6498 -6.9177 -6.9177 -4.6217 -4.6217 -1.4075 -1.4075 -0.9178 -0.9178 -0.3857 -0.3857 -0.0911 -0.0911 0.8243 0.8243 1.0148 1.0148 1.5032 1.5032 1.9203 1.9203 2.0612 2.0612 2.3193 2.3193 2.6206 2.6206 2.7894 2.7894 3.0241 3.0241 5.4361 5.4361 5.7070 5.7070 5.9241 5.9241 6.4692 6.4693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5324 -10.5324 -9.3839 -9.3839 -9.1409 -9.1409 -8.7538 -8.7538 -6.7486 -6.7486 -4.5327 -4.5327 -1.5737 -1.5737 -0.7741 -0.7741 -0.2826 -0.2826 -0.1192 -0.1192 0.8969 0.8969 1.0832 1.0832 1.3718 1.3718 1.7487 1.7487 2.0009 2.0009 2.3148 2.3148 2.4768 2.4768 2.7753 2.7753 2.8457 2.8457 5.4764 5.4764 5.8689 5.8689 5.9679 5.9679 6.4959 6.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5667 -10.5667 -9.3933 -9.3933 -9.0681 -9.0681 -8.7121 -8.7121 -6.8376 -6.8376 -4.5660 -4.5660 -1.4577 -1.4577 -0.9175 -0.9175 -0.4068 -0.4068 -0.0237 -0.0237 0.8957 0.8957 1.1243 1.1243 1.4291 1.4291 1.8582 1.8582 2.0995 2.0995 2.2556 2.2556 2.5525 2.5525 2.6512 2.6512 2.8802 2.8802 5.5307 5.5307 5.7516 5.7516 5.9021 5.9021 6.5585 6.5585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5847 -10.5847 -9.5264 -9.5264 -8.8837 -8.8837 -8.6172 -8.6172 -6.9894 -6.9894 -4.6294 -4.6294 -1.3467 -1.3467 -0.9303 -0.9303 -0.4755 -0.4755 -0.0478 -0.0478 0.7774 0.7774 1.0359 1.0359 1.6230 1.6230 1.8593 1.8593 2.0947 2.0947 2.3983 2.3983 2.6118 2.6118 2.8487 2.8487 3.0248 3.0248 5.3275 5.3275 5.5531 5.5531 5.8626 5.8626 6.4969 6.4969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5657 -10.5657 -9.4807 -9.4807 -8.9543 -8.9543 -8.6853 -8.6853 -6.9294 -6.9294 -4.5643 -4.5643 -1.3150 -1.3150 -0.9054 -0.9054 -0.4083 -0.4083 -0.0432 -0.0432 0.7868 0.7868 1.0615 1.0615 1.5365 1.5365 1.6907 1.6907 2.0021 2.0021 2.3481 2.3481 2.5895 2.5895 2.7541 2.7541 2.8989 2.8989 5.4562 5.4562 5.8011 5.8011 5.9292 5.9292 6.5236 6.5237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5065 -10.5065 -9.4155 -9.4155 -9.1254 -9.1254 -8.7892 -8.7892 -6.7626 -6.7626 -4.4593 -4.4593 -1.5371 -1.5371 -0.6927 -0.6927 -0.2803 -0.2803 -0.1318 -0.1318 0.8569 0.8569 1.1026 1.1026 1.3496 1.3496 1.6684 1.6684 1.9533 1.9533 2.2755 2.2755 2.4640 2.4640 2.6394 2.6394 2.8316 2.8316 5.4946 5.4946 5.8527 5.8527 6.0947 6.0947 6.5143 6.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5285 -10.5285 -9.4728 -9.4728 -9.0601 -9.0601 -8.7092 -8.7092 -6.8156 -6.8156 -4.5254 -4.5254 -1.5586 -1.5586 -0.7195 -0.7195 -0.4199 -0.4199 -0.0967 -0.0967 0.8780 0.8780 1.1182 1.1182 1.3977 1.3977 1.8308 1.8308 2.1086 2.1086 2.3012 2.3012 2.4988 2.4988 2.7192 2.7192 2.8567 2.8567 5.4659 5.4659 5.6880 5.6880 5.8871 5.8871 6.5239 6.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5026 -10.5026 -9.6818 -9.6818 -8.8453 -8.8453 -8.6557 -8.6557 -6.8765 -6.8765 -4.6680 -4.6680 -1.2551 -1.2551 -0.8741 -0.8741 -0.5248 -0.5248 -0.0863 -0.0863 0.8451 0.8451 1.1279 1.1279 1.6099 1.6099 1.7486 1.7486 2.0627 2.0627 2.3796 2.3796 2.5966 2.5966 2.7271 2.7271 2.9803 2.9803 5.1537 5.1537 5.5810 5.5810 5.9821 5.9821 6.4162 6.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4835 -10.4835 -9.6412 -9.6412 -8.9091 -8.9091 -8.7286 -8.7286 -6.8095 -6.8095 -4.6040 -4.6040 -1.2188 -1.2188 -0.7914 -0.7914 -0.5625 -0.5625 -0.0293 -0.0293 0.7209 0.7209 1.2243 1.2243 1.5043 1.5043 1.6779 1.6779 1.9737 1.9737 2.3486 2.3486 2.5128 2.5128 2.6614 2.6614 2.8419 2.8419 5.4111 5.4111 5.7157 5.7157 5.9997 5.9997 6.4352 6.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4377 -10.4377 -9.5463 -9.5463 -9.0437 -9.0437 -8.8803 -8.8803 -6.6759 -6.6759 -4.4610 -4.4610 -1.3367 -1.3367 -0.7106 -0.7106 -0.3405 -0.3405 -0.1072 -0.1072 0.7977 0.7977 1.1365 1.1365 1.4163 1.4163 1.5489 1.5489 1.9104 1.9104 2.2267 2.2267 2.3664 2.3664 2.4901 2.4901 2.7714 2.7714 5.6979 5.6979 5.8452 5.8452 6.1114 6.1114 6.4830 6.4831 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 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): -10.4592 -10.4592 -9.6012 -9.6012 -8.9850 -8.9850 -8.7933 -8.7933 -6.7373 -6.7373 -4.5250 -4.5250 -1.3837 -1.3837 -0.6862 -0.6862 -0.4589 -0.4589 -0.1364 -0.1364 0.9321 0.9321 1.1162 1.1162 1.4972 1.4972 1.6753 1.6753 2.0108 2.0108 2.2351 2.2351 2.4148 2.4148 2.5329 2.5329 2.8131 2.8131 5.4345 5.4345 5.8562 5.8562 6.0658 6.0658 6.4222 6.4222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5498 -10.5498 -9.6024 -9.6024 -8.8437 -8.8437 -8.6615 -8.6615 -6.8993 -6.8993 -4.6927 -4.6927 -1.2049 -1.2049 -1.0039 -1.0039 -0.4361 -0.4361 -0.1291 -0.1291 0.8409 0.8409 1.1776 1.1776 1.5780 1.5780 1.8221 1.8221 2.0833 2.0833 2.2390 2.2390 2.5813 2.5813 2.8385 2.8385 2.9796 2.9796 5.1479 5.1479 5.6458 5.6458 6.1512 6.1512 6.3251 6.3251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5173 -10.5173 -9.5916 -9.5916 -8.9519 -8.9519 -8.6800 -8.6800 -6.7935 -6.7935 -4.6637 -4.6637 -1.3678 -1.3678 -0.7856 -0.7856 -0.4819 -0.4819 -0.0601 -0.0601 0.7661 0.7661 1.0567 1.0567 1.5171 1.5171 1.9130 1.9130 2.0447 2.0447 2.2853 2.2853 2.5396 2.5396 2.7833 2.7833 2.9414 2.9414 5.3685 5.3685 5.5456 5.5456 6.1154 6.1155 6.3156 6.3156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4694 -10.4694 -9.5010 -9.5010 -9.0966 -9.0966 -8.8164 -8.8164 -6.6591 -6.6591 -4.5362 -4.5362 -1.4105 -1.4105 -0.7151 -0.7151 -0.4293 -0.4293 -0.0295 -0.0295 0.8687 0.8687 1.0321 1.0321 1.4446 1.4446 1.7095 1.7095 1.9317 1.9317 2.1453 2.1453 2.4732 2.4732 2.6119 2.6119 2.7869 2.7869 5.5899 5.5899 5.8680 5.8680 6.1104 6.1104 6.4192 6.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5060 -10.5060 -9.5163 -9.5163 -8.9968 -8.9968 -8.7908 -8.7908 -6.7565 -6.7565 -4.5659 -4.5659 -1.2643 -1.2643 -0.9016 -0.9016 -0.4570 -0.4570 -0.0651 -0.0651 0.9113 0.9113 1.2304 1.2304 1.5280 1.5280 1.7124 1.7124 1.9865 1.9865 2.1327 2.1327 2.4173 2.4173 2.5493 2.5493 2.7909 2.7909 5.4809 5.4809 5.9402 5.9402 6.1082 6.1082 6.4295 6.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5145 -10.5145 -9.4157 -9.4157 -8.8472 -8.8472 -8.6414 -8.6414 -6.9268 -6.9268 -4.7744 -4.7744 -1.3097 -1.3097 -1.0806 -1.0806 -0.7893 -0.7893 -0.3832 -0.3832 0.3749 0.3749 1.0881 1.0881 1.4560 1.4560 1.7635 1.7635 1.9394 1.9394 2.2191 2.2191 2.6310 2.6310 2.8121 2.8121 3.2401 3.2401 5.3589 5.3589 5.8533 5.8533 6.0144 6.0144 6.4053 6.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5001 -10.5001 -9.4244 -9.4244 -8.8932 -8.8932 -8.6299 -8.6299 -6.8822 -6.8822 -4.7801 -4.7801 -1.3610 -1.3610 -1.0008 -1.0008 -0.7484 -0.7484 -0.4482 -0.4482 0.5174 0.5174 0.8439 0.8439 1.3653 1.3653 1.7767 1.7767 1.9883 1.9883 2.2711 2.2711 2.6850 2.6850 2.7580 2.7580 3.3490 3.3490 5.3595 5.3595 5.6833 5.6833 6.1403 6.1403 6.3231 6.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4498 -10.4498 -9.3849 -9.3849 -9.0367 -9.0367 -8.6986 -8.6986 -6.7375 -6.7375 -4.7408 -4.7408 -1.4844 -1.4844 -0.8814 -0.8814 -0.6277 -0.6277 -0.4506 -0.4506 0.8176 0.8176 0.9491 0.9491 1.1183 1.1183 1.5641 1.5641 1.7489 1.7489 2.2555 2.2555 2.4779 2.4779 2.7194 2.7194 3.1792 3.1792 5.5806 5.5806 5.7440 5.7440 6.2605 6.2605 6.4941 6.4941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4664 -10.4664 -9.3689 -9.3689 -9.0079 -9.0079 -8.7018 -8.7018 -6.7791 -6.7791 -4.7349 -4.7349 -1.4409 -1.4409 -0.9579 -0.9579 -0.6808 -0.6808 -0.3963 -0.3963 0.6300 0.6300 1.1330 1.1330 1.2388 1.2388 1.6679 1.6679 1.8445 1.8445 2.2300 2.2300 2.4041 2.4041 2.6758 2.6758 2.9597 2.9597 5.6247 5.6247 5.8156 5.8156 6.2440 6.2440 6.5896 6.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.5009 -10.5009 -9.4301 -9.4301 -8.8717 -8.8717 -8.6119 -8.6119 -6.9726 -6.9726 -4.6995 -4.6995 -1.4425 -1.4425 -0.9598 -0.9598 -0.8591 -0.8591 -0.3829 -0.3829 0.4169 0.4169 1.0040 1.0040 1.5676 1.5676 1.8319 1.8319 1.9346 1.9346 2.3592 2.3592 2.5219 2.5219 2.8539 2.8539 3.2049 3.2049 5.3496 5.3496 5.6868 5.6868 5.8015 5.8015 6.4605 6.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4963 -10.4963 -9.4133 -9.4133 -8.8871 -8.8871 -8.6359 -8.6359 -6.9669 -6.9669 -4.6834 -4.6834 -1.4234 -1.4234 -0.8783 -0.8783 -0.7933 -0.7933 -0.3129 -0.3129 0.3432 0.3432 0.9206 0.9206 1.3930 1.3930 1.6523 1.6523 1.9041 1.9041 2.3710 2.3710 2.6114 2.6114 2.8165 2.8165 3.2720 3.2720 5.3073 5.3073 5.8631 5.8631 5.9678 5.9678 6.4239 6.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4471 -10.4471 -9.3661 -9.3661 -9.0335 -9.0335 -8.7106 -8.7106 -6.8281 -6.8281 -4.6304 -4.6304 -1.5652 -1.5652 -0.7883 -0.7883 -0.5893 -0.5893 -0.3320 -0.3320 0.5785 0.5785 1.0369 1.0369 1.1854 1.1854 1.4382 1.4382 1.6901 1.6901 2.2220 2.2220 2.5346 2.5346 2.7613 2.7613 3.1014 3.1014 5.4113 5.4113 6.0091 6.0091 6.1576 6.1576 6.5617 6.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4524 -10.4524 -9.3863 -9.3863 -9.0184 -9.0184 -8.6838 -8.6838 -6.8320 -6.8320 -4.6470 -4.6470 -1.5902 -1.5902 -0.8610 -0.8610 -0.6767 -0.6767 -0.3877 -0.3877 0.6319 0.6319 1.0612 1.0612 1.3515 1.3515 1.6428 1.6428 1.8931 1.8931 2.1841 2.1841 2.4671 2.4671 2.6156 2.6156 3.0937 3.0937 5.5134 5.5134 5.6932 5.6932 6.0646 6.0646 6.6240 6.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4362 -10.4362 -9.5547 -9.5547 -8.8489 -8.8489 -8.6315 -8.6315 -6.8956 -6.8956 -4.7108 -4.7108 -1.4512 -1.4512 -0.9784 -0.9784 -0.8007 -0.8007 -0.3618 -0.3618 0.4814 0.4814 1.1389 1.1389 1.4340 1.4340 1.6936 1.6936 2.0165 2.0165 2.2890 2.2890 2.4889 2.4889 2.8589 2.8589 3.2245 3.2245 5.2409 5.2409 5.6278 5.6278 5.8115 5.8115 6.4493 6.4493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4311 -10.4311 -9.5392 -9.5392 -8.8659 -8.8659 -8.6570 -8.6570 -6.8808 -6.8808 -4.7025 -4.7025 -1.3891 -1.3891 -0.9318 -0.9318 -0.7306 -0.7306 -0.2978 -0.2978 0.3000 0.3000 1.1236 1.1236 1.3496 1.3496 1.6165 1.6165 1.8672 1.8672 2.2933 2.2933 2.5545 2.5545 2.7701 2.7701 3.3223 3.3223 5.2672 5.2672 5.7527 5.7527 5.9595 5.9595 6.4059 6.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3942 -10.3942 -9.4637 -9.4637 -8.9757 -8.9757 -8.7758 -8.7758 -6.7831 -6.7831 -4.6101 -4.6101 -1.4548 -1.4548 -0.7169 -0.7169 -0.6012 -0.6012 -0.3191 -0.3191 0.5040 0.5040 0.9175 0.9175 1.1657 1.1657 1.4464 1.4464 1.8121 1.8121 2.1228 2.1228 2.4062 2.4062 2.6364 2.6364 3.1536 3.1536 5.4425 5.4425 5.9501 5.9501 6.2711 6.2711 6.5160 6.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4000 -10.4000 -9.4837 -9.4837 -8.9601 -8.9601 -8.7456 -8.7456 -6.7966 -6.7966 -4.6181 -4.6181 -1.5007 -1.5007 -0.7801 -0.7801 -0.6646 -0.6646 -0.4392 -0.4392 0.6194 0.6194 1.1019 1.1019 1.3625 1.3625 1.5691 1.5691 1.8302 1.8302 2.0816 2.0816 2.3173 2.3173 2.6000 2.6000 3.1121 3.1121 5.5381 5.5381 5.7501 5.7501 6.1272 6.1272 6.5584 6.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4526 -10.4526 -9.5374 -9.5374 -8.8158 -8.8158 -8.6696 -8.6696 -6.8485 -6.8485 -4.7858 -4.7858 -1.3376 -1.3376 -1.0862 -1.0862 -0.6997 -0.6997 -0.4136 -0.4136 0.4537 0.4537 1.1751 1.1751 1.4744 1.4744 1.7288 1.7288 1.9381 1.9381 2.1534 2.1534 2.4884 2.4884 2.7490 2.7490 3.2763 3.2763 5.2390 5.2390 5.8743 5.8743 6.0319 6.0319 6.3459 6.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4353 -10.4353 -9.5478 -9.5478 -8.8742 -8.8742 -8.6494 -8.6494 -6.7942 -6.7942 -4.8015 -4.8015 -1.3222 -1.3222 -1.0372 -1.0372 -0.7624 -0.7624 -0.3646 -0.3646 0.4065 0.4065 1.1020 1.1020 1.3671 1.3671 1.7083 1.7083 1.9691 1.9691 2.1662 2.1662 2.5565 2.5565 2.7848 2.7848 3.4030 3.4030 5.2039 5.2039 5.7412 5.7412 5.9874 5.9874 6.3436 6.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3971 -10.3971 -9.4783 -9.4783 -8.9895 -8.9895 -8.7563 -8.7563 -6.6932 -6.6932 -4.7203 -4.7203 -1.3443 -1.3443 -0.8526 -0.8526 -0.7231 -0.7231 -0.3506 -0.3506 0.6648 0.6648 0.8748 0.8748 1.2408 1.2408 1.6360 1.6360 1.7845 1.7845 2.0655 2.0655 2.2946 2.2946 2.6646 2.6646 3.2085 3.2085 5.5880 5.5880 5.9127 5.9127 6.0933 6.0933 6.5335 6.5335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4162 -10.4162 -9.4649 -9.4649 -8.9361 -8.9361 -8.7764 -8.7764 -6.7438 -6.7438 -4.7052 -4.7052 -1.3331 -1.3331 -0.9389 -0.9389 -0.6021 -0.6021 -0.4776 -0.4776 0.6059 0.6059 1.1448 1.1448 1.2924 1.2924 1.6361 1.6361 1.8412 1.8412 2.1277 2.1277 2.2748 2.2748 2.4852 2.4852 3.0120 3.0120 5.5863 5.5864 6.0940 6.0941 6.1809 6.1809 6.4924 6.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4200 -10.4200 -9.3902 -9.3902 -8.8084 -8.8084 -8.6658 -8.6658 -6.8521 -6.8521 -4.8965 -4.8965 -1.4156 -1.4156 -1.0846 -1.0846 -0.8974 -0.8974 -0.6508 -0.6508 0.2882 0.2882 1.1339 1.1339 1.3653 1.3653 1.5897 1.5897 1.7805 1.7805 1.9462 1.9462 2.5362 2.5362 2.7706 2.7706 3.2170 3.2170 5.4268 5.4268 6.0854 6.0854 6.1323 6.1323 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 = 0.4286-0.0619 0.0422 ( 5590 PWs) bands (ev): -10.4069 -10.4069 -9.4005 -9.4005 -8.8552 -8.8552 -8.6443 -8.6443 -6.8133 -6.8133 -4.9057 -4.9057 -1.3707 -1.3707 -1.1054 -1.1054 -0.8658 -0.8658 -0.7075 -0.7075 0.3090 0.3090 0.9579 0.9579 1.2711 1.2711 1.6048 1.6048 1.9142 1.9142 2.1026 2.1026 2.5382 2.5382 2.6534 2.6534 3.3442 3.3442 5.3999 5.3999 5.9247 5.9247 6.0846 6.0846 6.4280 6.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3768 -10.3768 -9.3912 -9.3912 -8.9393 -8.9393 -8.6644 -8.6644 -6.7274 -6.7274 -4.9044 -4.9044 -1.3923 -1.3923 -0.9919 -0.9919 -0.8856 -0.8856 -0.7560 -0.7560 0.7036 0.7036 0.9296 0.9296 1.0823 1.0823 1.3949 1.3949 1.6768 1.6768 1.9568 1.9568 2.6184 2.6184 2.6973 2.6973 3.4515 3.4515 5.4169 5.4169 5.7412 5.7412 6.0573 6.0573 6.7739 6.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3911 -10.3911 -9.3765 -9.3765 -8.9110 -8.9110 -8.6720 -8.6720 -6.7659 -6.7659 -4.8942 -4.8942 -1.4135 -1.4135 -1.0404 -1.0404 -0.8754 -0.8754 -0.6583 -0.6583 0.4102 0.4102 0.9989 0.9989 1.2598 1.2598 1.6166 1.6166 1.7526 1.7526 2.1367 2.1367 2.3668 2.3668 2.5996 2.5996 3.1192 3.1192 5.4822 5.4822 5.9799 5.9799 6.3386 6.3386 6.5243 6.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4122 -10.4122 -9.3879 -9.3879 -8.8443 -8.8443 -8.6276 -8.6276 -6.9194 -6.9194 -4.8096 -4.8096 -1.5218 -1.5218 -1.0812 -1.0812 -0.8934 -0.8934 -0.6548 -0.6548 0.3449 0.3449 1.0164 1.0164 1.4293 1.4293 1.7474 1.7474 1.8327 1.8327 2.1448 2.1448 2.3656 2.3656 2.7070 2.7070 3.3074 3.3074 5.3884 5.3884 5.7030 5.7030 5.9724 5.9724 6.4964 6.4964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.4092 -10.4092 -9.3758 -9.3758 -8.8496 -8.8496 -8.6477 -8.6477 -6.9229 -6.9229 -4.7957 -4.7957 -1.4767 -1.4767 -1.0114 -1.0114 -0.8599 -0.8599 -0.5662 -0.5662 0.1918 0.1918 0.9018 0.9018 1.2718 1.2718 1.6211 1.6211 1.8749 1.8749 2.2176 2.2176 2.4310 2.4310 2.6766 2.6766 3.3641 3.3641 5.3630 5.3630 5.7864 5.7864 6.1934 6.1934 6.3432 6.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3789 -10.3789 -9.3652 -9.3652 -8.9413 -8.9413 -8.6637 -8.6637 -6.8357 -6.8357 -4.7964 -4.7964 -1.5606 -1.5606 -0.9299 -0.9299 -0.7812 -0.7812 -0.5418 -0.5418 0.4481 0.4481 0.9069 0.9069 1.1220 1.1220 1.4102 1.4102 1.5807 1.5807 2.1006 2.1006 2.5381 2.5381 2.7296 2.7296 3.4237 3.4237 5.2837 5.2837 5.8079 5.8079 6.2628 6.2628 6.5703 6.5703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3822 -10.3822 -9.3778 -9.3778 -8.9354 -8.9354 -8.6438 -8.6438 -6.8315 -6.8315 -4.8110 -4.8110 -1.5753 -1.5753 -1.1053 -1.1053 -0.7589 -0.7589 -0.5555 -0.5555 0.3586 0.3586 1.0820 1.0820 1.3255 1.3255 1.5824 1.5824 1.7746 1.7746 2.1156 2.1156 2.3318 2.3318 2.6021 2.6021 3.2922 3.2922 5.4198 5.4198 5.5980 5.5980 6.2845 6.2845 6.6195 6.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3804 -10.3804 -9.4403 -9.4403 -8.8499 -8.8499 -8.6184 -8.6184 -6.9237 -6.9237 -4.7673 -4.7673 -1.5858 -1.5858 -1.1051 -1.1051 -0.8730 -0.8730 -0.6187 -0.6187 0.4294 0.4294 1.0962 1.0962 1.2741 1.2741 1.7195 1.7195 1.9478 1.9478 2.1535 2.1535 2.3568 2.3568 2.7355 2.7355 3.3494 3.3494 5.3057 5.3057 5.4822 5.4822 5.8472 5.8472 6.6712 6.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3761 -10.3761 -9.4305 -9.4305 -8.8633 -8.8633 -8.6319 -8.6319 -6.9170 -6.9170 -4.7666 -4.7666 -1.5578 -1.5578 -1.0961 -1.0961 -0.7150 -0.7150 -0.5123 -0.5123 0.1391 0.1391 1.0974 1.0974 1.3186 1.3186 1.5511 1.5511 1.7551 1.7551 2.1527 2.1527 2.4313 2.4313 2.7509 2.7509 3.4567 3.4567 5.1811 5.1811 5.7305 5.7305 6.1486 6.1486 6.3659 6.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3575 -10.3575 -9.3922 -9.3922 -8.9183 -8.9183 -8.6894 -8.6894 -6.8757 -6.8757 -4.7333 -4.7333 -1.5990 -1.5990 -0.8565 -0.8565 -0.6521 -0.6521 -0.4797 -0.4797 0.3263 0.3263 0.8255 0.8255 0.9847 0.9847 1.4487 1.4487 1.6432 1.6432 2.1091 2.1091 2.5075 2.5075 2.6543 2.6543 3.4911 3.4911 5.1401 5.1401 6.0533 6.0533 6.2192 6.2192 6.4381 6.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3620 -10.3620 -9.4033 -9.4033 -8.9053 -8.9053 -8.6744 -8.6744 -6.8819 -6.8819 -4.7346 -4.7346 -1.5794 -1.5794 -1.0102 -1.0102 -0.7260 -0.7260 -0.5695 -0.5695 0.3216 0.3216 1.0665 1.0665 1.2983 1.2983 1.5950 1.5950 1.6945 1.6945 1.9891 1.9891 2.4021 2.4021 2.6209 2.6209 3.3163 3.3163 5.2900 5.2900 5.7550 5.7550 6.1715 6.1715 6.5626 6.5626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3887 -10.3887 -9.4414 -9.4414 -8.8179 -8.8179 -8.6529 -8.6529 -6.8594 -6.8594 -4.8504 -4.8504 -1.4973 -1.4973 -1.1402 -1.1402 -0.8059 -0.8059 -0.6441 -0.6441 0.3589 0.3589 1.0416 1.0416 1.4979 1.4979 1.6328 1.6328 1.8663 1.8663 2.0115 2.0115 2.3454 2.3454 2.6742 2.6742 3.3235 3.3235 5.3509 5.3509 5.8448 5.8448 6.0319 6.0319 6.5107 6.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3732 -10.3732 -9.4549 -9.4549 -8.8682 -8.8682 -8.6292 -8.6292 -6.8104 -6.8104 -4.8733 -4.8733 -1.4694 -1.4694 -1.1930 -1.1930 -0.7798 -0.7798 -0.5633 -0.5633 0.2160 0.2160 1.1732 1.1732 1.3746 1.3746 1.5122 1.5122 1.8361 1.8361 2.0694 2.0694 2.4383 2.4383 2.7044 2.7044 3.4481 3.4481 5.2777 5.2777 5.6503 5.6503 6.2451 6.2451 6.3679 6.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3551 -10.3551 -9.4175 -9.4175 -8.9180 -8.9180 -8.6892 -8.6892 -6.7734 -6.7734 -4.8343 -4.8343 -1.4470 -1.4470 -0.9652 -0.9652 -0.8367 -0.8367 -0.5726 -0.5726 0.4872 0.4872 0.8352 0.8352 1.1484 1.1484 1.4588 1.4588 1.7189 1.7189 1.9547 1.9547 2.4348 2.4348 2.6935 2.6935 3.4923 3.4923 5.3855 5.3855 5.7067 5.7067 6.1610 6.1610 6.6663 6.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.3713 -10.3713 -9.4017 -9.4017 -8.8688 -8.8688 -8.7146 -8.7146 -6.8209 -6.8209 -4.8119 -4.8119 -1.4260 -1.4260 -0.9638 -0.9638 -0.8614 -0.8614 -0.6194 -0.6194 0.3606 0.3606 0.9616 0.9616 1.2479 1.2479 1.5620 1.5620 1.8597 1.8597 2.0805 2.0805 2.2546 2.2546 2.5671 2.5671 3.1772 3.1772 5.5074 5.5074 5.9207 5.9207 6.2923 6.2924 6.4442 6.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.6144 ev ! total energy = -161.65599689 Ry Harris-Foulkes estimate = -161.65599689 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.48308668 Ry hartree contribution = 17.19514581 Ry xc contribution = -71.66678102 Ry ewald contribution = -103.70127500 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PI2.save init_run : 3.22s CPU 3.32s WALL ( 1 calls) electrons : 111.29s CPU 112.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 95.08s CPU 96.28s WALL ( 10 calls) sum_band : 15.45s CPU 15.64s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.73s CPU 0.74s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 1218 calls) cegterg : 92.57s CPU 93.54s WALL ( 580 calls) Called by sum_band: sum_band:bec : 3.64s CPU 3.56s WALL ( 580 calls) addusdens : 0.26s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 62.04s CPU 63.00s WALL ( 2047 calls) s_psi : 2.53s CPU 2.58s WALL ( 2047 calls) g_psi : 0.04s CPU 0.04s WALL ( 1409 calls) cdiaghg : 24.42s CPU 24.52s WALL ( 1931 calls) cegterg:over : 2.68s CPU 2.61s WALL ( 1409 calls) cegterg:upda : 1.37s CPU 1.36s WALL ( 1409 calls) cegterg:last : 0.64s CPU 0.59s WALL ( 580 calls) cdiaghg:chol : 0.88s CPU 0.87s WALL ( 1931 calls) cdiaghg:inve : 0.19s CPU 0.25s WALL ( 1931 calls) cdiaghg:para : 2.29s CPU 2.28s WALL ( 3862 calls) Called by h_psi: h_psi:vloc : 55.87s CPU 56.79s WALL ( 2047 calls) h_psi:vnl : 6.11s CPU 6.17s WALL ( 2047 calls) add_vuspsi : 3.16s CPU 3.13s WALL ( 2047 calls) General routines calbec : 3.80s CPU 4.02s WALL ( 2627 calls) fft : 0.11s CPU 0.12s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 65.17s CPU 66.24s WALL ( 349328 calls) interpolate : 0.05s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 54.08s CPU 55.10s WALL ( 349712 calls) PWSCF : 2m 3.27s CPU 2m 6.53s WALL This run was terminated on: 1:16:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=