Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:12 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 121 70 20 3966 1738 279 Max 122 71 21 3967 1764 283 Sum 4373 2533 747 142791 63151 10107 bravais-lattice index = 14 lattice parameter (alat) = 13.0208 a.u. unit-cell volume = 1448.5181 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.020809 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.637116 celldm(5)= -0.458585 celldm(6)= 0.095701 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.095701 0.995410 0.000000 ) a(3) = ( -0.458585 -0.595964 0.659186 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.096142 0.608763 ) b(2) = ( 0.000000 1.004611 0.908260 ) b(3) = ( 0.000000 0.000000 1.517022 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.3034045), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.6068089), wk = 0.0200000 k( 4) = ( 0.0000000 0.2009222 0.1816519), wk = 0.0200000 k( 5) = ( 0.0000000 0.2009222 0.4850564), wk = 0.0200000 k( 6) = ( 0.0000000 0.2009222 0.7884609), wk = 0.0200000 k( 7) = ( 0.0000000 0.2009222 -0.4251570), wk = 0.0200000 k( 8) = ( 0.0000000 0.2009222 -0.1217525), wk = 0.0200000 k( 9) = ( 0.0000000 0.4018444 0.3633039), wk = 0.0200000 k( 10) = ( 0.0000000 0.4018444 0.6667084), wk = 0.0200000 k( 11) = ( 0.0000000 0.4018444 0.9701128), wk = 0.0200000 k( 12) = ( 0.0000000 0.4018444 -0.2435050), wk = 0.0200000 k( 13) = ( 0.0000000 0.4018444 0.0598994), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0240356 0.1521906), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0240356 0.4555951), wk = 0.0200000 k( 16) = ( 0.2500000 -0.0240356 0.7589996), wk = 0.0200000 k( 17) = ( 0.2500000 -0.0240356 -0.4546183), wk = 0.0200000 k( 18) = ( 0.2500000 -0.0240356 -0.1512138), wk = 0.0200000 k( 19) = ( 0.2500000 0.1768866 0.3338426), wk = 0.0200000 k( 20) = ( 0.2500000 0.1768866 0.6372471), wk = 0.0200000 k( 21) = ( 0.2500000 0.1768866 0.9406515), wk = 0.0200000 k( 22) = ( 0.2500000 0.1768866 -0.2729663), wk = 0.0200000 k( 23) = ( 0.2500000 0.1768866 0.0304381), wk = 0.0200000 k( 24) = ( 0.2500000 0.3778088 0.5154945), wk = 0.0200000 k( 25) = ( 0.2500000 0.3778088 0.8188990), wk = 0.0200000 k( 26) = ( 0.2500000 0.3778088 1.1223035), wk = 0.0200000 k( 27) = ( 0.2500000 0.3778088 -0.0913144), wk = 0.0200000 k( 28) = ( 0.2500000 0.3778088 0.2120901), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4258800 -0.2111132), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4258800 0.0922912), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4258800 0.3956957), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4258800 -0.8179222), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4258800 -0.5145177), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2249578 -0.0294613), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2249578 0.2739432), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2249578 0.5773476), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2249578 -0.6362702), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2249578 -0.3328658), wk = 0.0200000 k( 39) = ( -0.5000000 0.0480712 -0.3043813), wk = 0.0100000 k( 40) = ( -0.5000000 0.0480712 -0.0009768), wk = 0.0200000 k( 41) = ( -0.5000000 0.0480712 0.3024276), wk = 0.0200000 k( 42) = ( -0.5000000 0.2489934 -0.1227293), wk = 0.0200000 k( 43) = ( -0.5000000 0.2489934 0.1806751), wk = 0.0200000 k( 44) = ( -0.5000000 0.2489934 0.4840796), wk = 0.0200000 k( 45) = ( -0.5000000 0.2489934 -0.7295383), wk = 0.0200000 k( 46) = ( -0.5000000 0.2489934 -0.4261338), wk = 0.0200000 k( 47) = ( -0.5000000 0.4499156 0.0589226), wk = 0.0200000 k( 48) = ( -0.5000000 0.4499156 0.3623271), wk = 0.0200000 k( 49) = ( -0.5000000 0.4499156 0.6657315), wk = 0.0200000 k( 50) = ( -0.5000000 0.4499156 -0.5478863), wk = 0.0200000 k( 51) = ( -0.5000000 0.4499156 -0.2444819), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0200000 k( 18) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0200000 k( 19) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 24) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 28) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4000000 0.2000000), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4000000 0.4000000), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4000000 -0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4000000 -0.2000000), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2000000 0.2000000), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2000000 0.4000000), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2000000 -0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2000000 -0.2000000), wk = 0.0200000 k( 39) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 40) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0200000 k( 41) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 44) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 46) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 47) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0200000 k( 48) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 49) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 50) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 51) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 142791 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 63151 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 448, 74) NL pseudopotentials 0.48 Mb ( 224, 140) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 3967) G-vector shells 0.03 Mb ( 3749) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 448, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.32 Mb ( 140, 2, 74) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 61.99986, renormalised to 62.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 30.3 secs total energy = -266.74695974 Ry Harris-Foulkes estimate = -267.69535698 Ry estimated scf accuracy < 1.48026740 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 4.2 total cpu time spent up to now is 51.5 secs total energy = -266.54916780 Ry Harris-Foulkes estimate = -268.03568480 Ry estimated scf accuracy < 4.12906551 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 5.1 total cpu time spent up to now is 69.4 secs total energy = -266.98067780 Ry Harris-Foulkes estimate = -267.27283230 Ry estimated scf accuracy < 0.98964912 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.6 total cpu time spent up to now is 85.4 secs total energy = -266.99505753 Ry Harris-Foulkes estimate = -267.54138497 Ry estimated scf accuracy < 6.48159549 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.0 total cpu time spent up to now is 99.7 secs total energy = -267.18095796 Ry Harris-Foulkes estimate = -267.31122819 Ry estimated scf accuracy < 1.63406718 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.0 total cpu time spent up to now is 114.0 secs total energy = -267.25005501 Ry Harris-Foulkes estimate = -267.26831210 Ry estimated scf accuracy < 0.51704373 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 128.3 secs total energy = -267.25863283 Ry Harris-Foulkes estimate = -267.26016046 Ry estimated scf accuracy < 0.02838695 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 4.5 total cpu time spent up to now is 148.0 secs total energy = -267.26620563 Ry Harris-Foulkes estimate = -267.26680490 Ry estimated scf accuracy < 0.01237304 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.5 total cpu time spent up to now is 161.5 secs total energy = -267.26631582 Ry Harris-Foulkes estimate = -267.26665944 Ry estimated scf accuracy < 0.00776618 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.1 total cpu time spent up to now is 175.9 secs total energy = -267.26656402 Ry Harris-Foulkes estimate = -267.26662793 Ry estimated scf accuracy < 0.00024742 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 4.6 total cpu time spent up to now is 199.3 secs total energy = -267.26671487 Ry Harris-Foulkes estimate = -267.26674327 Ry estimated scf accuracy < 0.00032166 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 213.6 secs total energy = -267.26671654 Ry Harris-Foulkes estimate = -267.26672333 Ry estimated scf accuracy < 0.00008560 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 227.8 secs total energy = -267.26672046 Ry Harris-Foulkes estimate = -267.26672436 Ry estimated scf accuracy < 0.00001159 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 4.0 total cpu time spent up to now is 244.6 secs total energy = -267.26672250 Ry Harris-Foulkes estimate = -267.26672299 Ry estimated scf accuracy < 0.00000872 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 258.9 secs total energy = -267.26672257 Ry Harris-Foulkes estimate = -267.26672279 Ry estimated scf accuracy < 0.00000065 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 4.0 total cpu time spent up to now is 281.4 secs total energy = -267.26672276 Ry Harris-Foulkes estimate = -267.26672297 Ry estimated scf accuracy < 0.00000116 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 296.5 secs total energy = -267.26672283 Ry Harris-Foulkes estimate = -267.26672284 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-11, avg # of iterations = 4.5 total cpu time spent up to now is 315.6 secs total energy = -267.26672285 Ry Harris-Foulkes estimate = -267.26672285 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-11, avg # of iterations = 1.0 total cpu time spent up to now is 329.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7839 PWs) bands (ev): -39.8149 -39.8149 -39.8120 -39.8120 -39.8098 -39.8098 -39.8065 -39.8065 -16.6770 -16.6770 -16.6488 -16.6488 -16.5848 -16.5848 -16.5029 -16.5029 -15.9431 -15.9431 -15.9253 -15.9253 -15.9232 -15.9232 -15.8266 -15.8266 -14.1573 -14.1573 -14.1430 -14.1430 -14.1038 -14.1038 -14.0559 -14.0559 -11.5286 -11.5286 -11.1114 -11.1114 -11.0917 -11.0917 -10.9881 -10.9881 -2.5430 -2.5430 -1.8508 -1.8508 -1.3690 -1.3690 -1.1344 -1.1344 -0.9147 -0.9147 -0.0222 -0.0222 0.1609 0.1609 0.2915 0.2915 0.3898 0.3898 0.5096 0.5096 0.5411 0.5411 0.5772 0.5772 0.6565 0.6565 0.7341 0.7341 0.7601 0.7601 1.9401 1.9401 2.1503 2.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9975 0.9975 0.9658 0.9658 0.0769 0.0769 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3034 ( 7869 PWs) bands (ev): -39.8149 -39.8149 -39.8120 -39.8120 -39.8099 -39.8099 -39.8069 -39.8069 -16.6703 -16.6703 -16.6521 -16.6521 -16.5847 -16.5847 -16.5137 -16.5137 -15.9423 -15.9423 -15.9205 -15.9205 -15.9117 -15.9117 -15.8416 -15.8416 -14.1492 -14.1492 -14.1321 -14.1321 -14.1059 -14.1059 -14.0739 -14.0739 -11.4564 -11.4564 -11.1329 -11.1329 -11.1118 -11.1118 -11.0137 -11.0137 -2.4767 -2.4767 -1.9224 -1.9224 -1.3202 -1.3202 -1.1124 -1.1124 -0.8087 -0.8087 -0.2452 -0.2452 0.1942 0.1942 0.3117 0.3117 0.3769 0.3769 0.4453 0.4453 0.4894 0.4894 0.5997 0.5997 0.6668 0.6668 0.7121 0.7121 0.9031 0.9031 1.8447 1.8447 2.2903 2.2903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8435 0.8435 0.0374 0.0374 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6068 ( 7879 PWs) bands (ev): -39.8138 -39.8138 -39.8121 -39.8121 -39.8093 -39.8093 -39.8081 -39.8081 -16.6614 -16.6614 -16.6574 -16.6574 -16.5720 -16.5720 -16.5416 -16.5416 -15.9321 -15.9321 -15.9183 -15.9183 -15.8915 -15.8915 -15.8703 -15.8703 -14.1345 -14.1345 -14.1158 -14.1158 -14.1060 -14.1060 -14.1047 -14.1047 -11.2943 -11.2943 -11.1789 -11.1789 -11.1391 -11.1391 -11.0941 -11.0941 -2.2978 -2.2978 -2.0833 -2.0833 -1.2433 -1.2433 -1.1363 -1.1363 -0.5961 -0.5961 -0.4739 -0.4739 0.2330 0.2330 0.2962 0.2962 0.3695 0.3695 0.3879 0.3879 0.4102 0.4102 0.5466 0.5466 0.6696 0.6696 0.6973 0.6973 1.2049 1.2049 1.5480 1.5480 2.5788 2.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0307 0.0307 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009 0.1817 ( 7873 PWs) bands (ev): -39.8148 -39.8148 -39.8123 -39.8123 -39.8094 -39.8094 -39.8072 -39.8072 -16.6731 -16.6731 -16.6501 -16.6501 -16.5800 -16.5800 -16.5180 -16.5180 -15.9405 -15.9405 -15.9319 -15.9319 -15.9003 -15.9003 -15.8428 -15.8428 -14.1721 -14.1721 -14.1250 -14.1250 -14.1051 -14.1051 -14.0576 -14.0576 -11.4748 -11.4748 -11.1252 -11.1252 -11.1040 -11.1040 -11.0121 -11.0121 -2.4156 -2.4156 -1.8885 -1.8885 -1.5215 -1.5215 -1.0980 -1.0980 -0.8963 -0.8963 -0.0907 -0.0907 0.1435 0.1435 0.3158 0.3158 0.3429 0.3429 0.4846 0.4846 0.5775 0.5775 0.6417 0.6417 0.7267 0.7267 0.7736 0.7736 0.9416 0.9416 1.8816 1.8816 1.9585 1.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9652 0.9652 0.1979 0.1979 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009 0.4851 ( 7884 PWs) bands (ev): -39.8138 -39.8138 -39.8125 -39.8125 -39.8092 -39.8092 -39.8080 -39.8080 -16.6654 -16.6654 -16.6524 -16.6524 -16.5747 -16.5747 -16.5398 -16.5398 -15.9275 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0.0000 0.2009 0.7885 ( 7881 PWs) bands (ev): -39.8137 -39.8137 -39.8124 -39.8124 -39.8092 -39.8092 -39.8081 -39.8081 -16.6610 -16.6610 -16.6540 -16.6540 -16.5668 -16.5668 -16.5520 -16.5520 -15.9374 -15.9374 -15.9129 -15.9129 -15.8854 -15.8854 -15.8757 -15.8757 -14.1507 -14.1507 -14.1117 -14.1117 -14.1054 -14.1054 -14.0931 -14.0931 -11.2336 -11.2336 -11.2115 -11.2115 -11.1420 -11.1420 -11.1199 -11.1199 -2.2555 -2.2555 -2.0036 -2.0036 -1.4732 -1.4732 -1.2247 -1.2247 -0.6243 -0.6243 -0.4289 -0.4289 0.2026 0.2026 0.3140 0.3140 0.4578 0.4578 0.4913 0.4913 0.5728 0.5728 0.6330 0.6330 0.6595 0.6595 0.7150 0.7150 1.1891 1.1891 1.5455 1.5455 2.2737 2.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9749 0.9749 0.3184 0.3184 0.0624 0.0624 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009-0.4252 ( 7882 PWs) bands (ev): -39.8146 -39.8146 -39.8123 -39.8123 -39.8094 -39.8094 -39.8073 -39.8073 -16.6628 -16.6628 -16.6554 -16.6554 -16.5794 -16.5794 -16.5260 -16.5260 -15.9477 -15.9477 -15.9265 -15.9265 -15.8927 -15.8927 -15.8487 -15.8487 -14.1391 -14.1391 -14.1177 -14.1177 -14.1096 -14.1096 -14.0965 -14.0965 -11.3620 -11.3620 -11.1846 -11.1846 -11.1190 -11.1190 -11.0469 -11.0469 -2.4336 -2.4336 -1.8552 -1.8552 -1.6126 -1.6126 -1.1380 -1.1380 -0.6405 -0.6405 -0.4176 -0.4176 0.2286 0.2286 0.3022 0.3022 0.4362 0.4362 0.4634 0.4634 0.5057 0.5057 0.6616 0.6616 0.6846 0.6846 0.8682 0.8682 1.1984 1.1984 1.5282 1.5282 2.0214 2.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0541 0.0541 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009-0.1218 ( 7872 PWs) bands (ev): -39.8151 -39.8151 -39.8123 -39.8123 -39.8094 -39.8094 -39.8069 -39.8069 -16.6735 -16.6735 -16.6504 -16.6504 -16.5792 -16.5792 -16.5126 -16.5126 -15.9448 -15.9448 -15.9408 -15.9408 -15.9000 -15.9000 -15.8324 -15.8324 -14.1675 -14.1675 -14.1193 -14.1193 -14.0995 -14.0995 -14.0753 -14.0753 -11.4795 -11.4795 -11.1392 -11.1392 -11.0934 -11.0934 -11.0067 -11.0067 -2.4943 -2.4943 -1.7788 -1.7788 -1.6806 -1.6806 -1.0976 -1.0976 -0.8221 -0.8221 -0.1543 -0.1543 0.1501 0.1501 0.3511 0.3511 0.4136 0.4136 0.4560 0.4560 0.5200 0.5200 0.6546 0.6546 0.7166 0.7166 0.8723 0.8723 0.9955 0.9955 1.8023 1.8023 1.8565 1.8565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0870 0.0870 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4018 0.3633 ( 7901 PWs) bands (ev): -39.8140 -39.8140 -39.8129 -39.8129 -39.8090 -39.8090 -39.8081 -39.8081 -16.6671 -16.6671 -16.6459 -16.6459 -16.5733 -16.5733 -16.5472 -16.5472 -15.9334 -15.9334 -15.9145 -15.9145 -15.8911 -15.8911 -15.8711 -15.8711 -14.1781 -14.1781 -14.1319 -14.1319 -14.0847 -14.0847 -14.0648 -14.0648 -11.3550 -11.3550 -11.1704 -11.1704 -11.1243 -11.1243 -11.0595 -11.0595 -2.0609 -2.0609 -1.9755 -1.9755 -1.5942 -1.5942 -1.4814 -1.4814 -0.8624 -0.8624 -0.0364 -0.0364 0.1206 0.1206 0.2803 0.2803 0.3279 0.3279 0.5978 0.5978 0.6502 0.6502 0.7066 0.7066 0.7433 0.7433 1.0432 1.0432 1.2755 1.2755 1.5480 1.5480 2.0088 2.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8613 0.8613 0.1165 0.1165 0.0021 0.0021 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4018 0.6667 ( 7896 PWs) bands (ev): -39.8136 -39.8136 -39.8127 -39.8127 -39.8091 -39.8091 -39.8082 -39.8082 -16.6650 -16.6650 -16.6461 -16.6461 -16.5667 -16.5667 -16.5567 -16.5567 -15.9377 -15.9377 -15.9114 -15.9114 -15.8839 -15.8839 -15.8774 -15.8774 -14.1767 -14.1767 -14.1214 -14.1214 -14.0838 -14.0838 -14.0781 -14.0781 -11.3030 -11.3030 -11.1716 -11.1716 -11.1466 -11.1466 -11.0871 -11.0871 -2.1028 -2.1028 -1.8750 -1.8750 -1.7254 -1.7254 -1.4500 -1.4500 -0.7845 -0.7845 -0.2022 -0.2022 0.1334 0.1334 0.3295 0.3295 0.4298 0.4298 0.5666 0.5666 0.6690 0.6690 0.6900 0.6900 0.7466 0.7466 1.0318 1.0318 1.3175 1.3175 1.6723 1.6723 1.8578 1.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0320 0.0320 0.0071 0.0071 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4018 0.9701 ( 7885 PWs) bands (ev): -39.8142 -39.8142 -39.8131 -39.8131 -39.8087 -39.8087 -39.8077 -39.8077 -16.6624 -16.6624 -16.6538 -16.6538 -16.5620 -16.5620 -16.5471 -16.5471 -15.9504 -15.9504 -15.9310 -15.9310 -15.8703 -15.8703 -15.8628 -15.8628 -14.1612 -14.1612 -14.1127 -14.1127 -14.0997 -14.0997 -14.0892 -14.0892 -11.2900 -11.2900 -11.2439 -11.2439 -11.0956 -11.0956 -11.0826 -11.0826 -2.2697 -2.2697 -2.0097 -2.0097 -1.6044 -1.6044 -1.3653 -1.3653 -0.6278 -0.6278 -0.4358 -0.4358 0.2252 0.2252 0.3379 0.3379 0.4134 0.4134 0.4854 0.4854 0.6464 0.6464 0.7189 0.7189 0.8156 0.8156 1.1641 1.1641 1.3928 1.3928 1.4994 1.4994 1.6380 1.6380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1488 0.1488 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4018-0.2435 ( 7888 PWs) bands (ev): -39.8147 -39.8147 -39.8133 -39.8133 -39.8084 -39.8084 -39.8074 -39.8074 -16.6649 -16.6649 -16.6559 -16.6559 -16.5618 -16.5618 -16.5362 -16.5362 -15.9483 -15.9483 -15.9473 -15.9473 -15.8729 -15.8729 -15.8488 -15.8488 -14.1557 -14.1557 -14.1185 -14.1185 -14.0972 -14.0972 -14.0925 -14.0925 -11.3584 -11.3584 -11.2274 -11.2274 -11.0822 -11.0822 -11.0478 -11.0478 -2.3390 -2.3390 -2.0629 -2.0629 -1.5772 -1.5772 -1.3012 -1.3012 -0.6489 -0.6489 -0.4082 -0.4082 0.2034 0.2034 0.3523 0.3523 0.4446 0.4446 0.4567 0.4567 0.6569 0.6569 0.6835 0.6835 0.8330 0.8330 1.1148 1.1148 1.4091 1.4091 1.5049 1.5049 1.6129 1.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0747 0.0747 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4018 0.0599 ( 7878 PWs) bands (ev): -39.8142 -39.8142 -39.8132 -39.8132 -39.8087 -39.8087 -39.8076 -39.8076 -16.6696 -16.6696 -16.6496 -16.6496 -16.5673 -16.5673 -16.5374 -16.5374 -15.9478 -15.9478 -15.9324 -15.9324 -15.8815 -15.8815 -15.8527 -15.8527 -14.1815 -14.1815 -14.1100 -14.1100 -14.0930 -14.0930 -14.0765 -14.0765 -11.4057 -11.4057 -11.1574 -11.1574 -11.1062 -11.1062 -11.0454 -11.0454 -2.2596 -2.2596 -1.9962 -1.9962 -1.6122 -1.6122 -1.3315 -1.3315 -0.8063 -0.8063 -0.1950 -0.1950 0.1564 0.1564 0.3525 0.3525 0.4192 0.4192 0.5178 0.5178 0.6332 0.6332 0.7521 0.7521 0.7949 0.7949 0.9246 0.9246 1.3736 1.3736 1.5235 1.5235 1.7950 1.7950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3150 0.3150 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0240 0.1522 ( 7868 PWs) bands (ev): -39.8150 -39.8150 -39.8125 -39.8125 -39.8091 -39.8091 -39.8068 -39.8068 -16.6717 -16.6717 -16.6514 -16.6514 -16.5759 -16.5759 -16.5176 -16.5176 -15.9456 -15.9456 -15.9433 -15.9433 -15.8932 -15.8932 -15.8356 -15.8356 -14.1674 -14.1674 -14.1124 -14.1124 -14.0977 -14.0977 -14.0848 -14.0848 -11.4536 -11.4536 -11.1556 -11.1556 -11.0925 -11.0925 -11.0156 -11.0156 -2.4661 -2.4661 -1.7825 -1.7825 -1.7393 -1.7393 -1.1285 -1.1285 -0.7849 -0.7849 -0.2137 -0.2137 0.1525 0.1525 0.3788 0.3788 0.4245 0.4245 0.4840 0.4840 0.5203 0.5203 0.6551 0.6551 0.7094 0.7094 0.9293 0.9293 1.1410 1.1410 1.7352 1.7352 1.7462 1.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0844 0.0844 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0240 0.4556 ( 7885 PWs) bands (ev): -39.8146 -39.8146 -39.8124 -39.8124 -39.8092 -39.8092 -39.8074 -39.8074 -16.6609 -16.6609 -16.6564 -16.6564 -16.5761 -16.5761 -16.5309 -16.5309 -15.9489 -15.9489 -15.9276 -15.9276 -15.8872 -15.8872 -15.8515 -15.8515 -14.1341 -14.1341 -14.1299 -14.1299 -14.1052 -14.1052 -14.0940 -14.0940 -11.3325 -11.3325 -11.2069 -11.2069 -11.1153 -11.1153 -11.0575 -11.0575 -2.4044 -2.4044 -1.8436 -1.8436 -1.6766 -1.6766 -1.1803 -1.1803 -0.5983 -0.5983 -0.4658 -0.4658 0.2445 0.2445 0.2944 0.2944 0.4370 0.4370 0.4805 0.4805 0.5454 0.5454 0.6626 0.6626 0.6855 0.6855 1.0001 1.0001 1.2813 1.2813 1.4385 1.4385 1.9096 1.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0504 0.0504 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0240 0.7590 ( 7887 PWs) bands (ev): -39.8136 -39.8136 -39.8125 -39.8125 -39.8093 -39.8093 -39.8081 -39.8081 -16.6621 -16.6621 -16.6516 -16.6516 -16.5654 -16.5654 -16.5549 -16.5549 -15.9381 -15.9381 -15.9116 -15.9116 -15.8844 -15.8844 -15.8770 -15.8770 -14.1595 -14.1595 -14.1112 -14.1112 -14.1013 -14.1013 -14.0887 -14.0887 -11.2497 -11.2497 -11.1948 -11.1948 -11.1487 -11.1487 -11.1138 -11.1138 -2.2261 -2.2261 -1.9684 -1.9684 -1.5490 -1.5490 -1.2773 -1.2773 -0.6664 -0.6664 -0.3794 -0.3794 0.1814 0.1814 0.3284 0.3284 0.4666 0.4666 0.5271 0.5271 0.6039 0.6039 0.6477 0.6477 0.6815 0.6815 0.8124 0.8124 1.1206 1.1206 1.6247 1.6247 2.1532 2.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.7982 0.7982 0.1365 0.1365 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0240-0.4546 ( 7887 PWs) bands (ev): -39.8140 -39.8140 -39.8126 -39.8126 -39.8091 -39.8091 -39.8081 -39.8081 -16.6662 -16.6662 -16.6507 -16.6507 -16.5747 -16.5747 -16.5411 -16.5411 -15.9284 -15.9284 -15.9204 -15.9204 -15.8929 -15.8929 -15.8692 -15.8692 -14.1670 -14.1670 -14.1275 -14.1275 -14.0973 -14.0973 -14.0681 -14.0681 -11.3600 -11.3600 -11.1586 -11.1586 -11.1323 -11.1323 -11.0579 -11.0579 -2.1926 -2.1926 -2.0279 -2.0279 -1.4243 -1.4243 -1.2967 -1.2967 -0.8287 -0.8287 -0.1713 -0.1713 0.1635 0.1635 0.3073 0.3073 0.3419 0.3419 0.5865 0.5865 0.6260 0.6260 0.6517 0.6517 0.7126 0.7126 0.7350 0.7350 0.9804 0.9804 1.8946 1.8946 2.0037 2.0037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9345 0.9345 0.4393 0.4393 0.1055 0.1055 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0240-0.1512 ( 7877 PWs) bands (ev): -39.8147 -39.8147 -39.8125 -39.8125 -39.8092 -39.8092 -39.8072 -39.8072 -16.6728 -16.6728 -16.6497 -16.6497 -16.5775 -16.5775 -16.5218 -16.5218 -15.9414 -15.9414 -15.9337 -15.9337 -15.8955 -15.8955 -15.8446 -15.8446 -14.1771 -14.1771 -14.1201 -14.1201 -14.1033 -14.1033 -14.0594 -14.0594 -11.4649 -11.4649 -11.1283 -11.1283 -11.1052 -11.1052 -11.0173 -11.0173 -2.3855 -2.3855 -1.8765 -1.8765 -1.5956 -1.5956 -1.1397 -1.1397 -0.8856 -0.8856 -0.0847 -0.0847 0.1377 0.1377 0.3311 0.3311 0.3508 0.3508 0.5465 0.5465 0.5754 0.5754 0.6382 0.6382 0.7272 0.7272 0.7786 0.7786 1.0728 1.0728 1.7535 1.7535 1.9402 1.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.9699 0.9699 0.2413 0.2413 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1769 0.3338 ( 7875 PWs) bands (ev): -39.8140 -39.8140 -39.8131 -39.8131 -39.8087 -39.8087 -39.8077 -39.8077 -16.6680 -16.6680 -16.6502 -16.6502 -16.5629 -16.5629 -16.5434 -16.5434 -15.9491 -15.9491 -15.9322 -15.9322 -15.8767 -15.8767 -15.8565 -15.8565 -14.1793 -14.1793 -14.1066 -14.1066 -14.0908 -14.0908 -14.0846 -14.0846 -11.3787 -11.3787 -11.1739 -11.1739 -11.1044 -11.1044 -11.0567 -11.0567 -2.2057 -2.2057 -2.0696 -2.0696 -1.5630 -1.5630 -1.4020 -1.4020 -0.7679 -0.7679 -0.2535 -0.2535 0.1688 0.1688 0.3629 0.3629 0.4239 0.4239 0.5002 0.5002 0.6340 0.6340 0.7531 0.7531 0.8480 0.8480 1.0415 1.0415 1.2763 1.2763 1.6652 1.6652 1.7326 1.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3035 0.3035 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1769 0.6372 ( 7883 PWs) bands (ev): -39.8134 -39.8134 -39.8125 -39.8125 -39.8091 -39.8091 -39.8081 -39.8081 -16.6573 -16.6573 -16.6544 -16.6544 -16.5649 -16.5649 -16.5580 -16.5580 -15.9256 -15.9256 -15.9230 -15.9230 -15.8840 -15.8840 -15.8782 -15.8782 -14.1344 -14.1344 -14.1184 -14.1184 -14.1084 -14.1084 -14.0998 -14.0998 -11.2513 -11.2513 -11.2102 -11.2102 -11.1315 -11.1315 -11.1128 -11.1128 -2.0309 -2.0309 -1.9499 -1.9499 -1.6600 -1.6600 -1.5828 -1.5828 -0.5896 -0.5896 -0.4829 -0.4829 0.2377 0.2377 0.2701 0.2701 0.5111 0.5111 0.5494 0.5494 0.6348 0.6348 0.6636 0.6636 1.0354 1.0354 1.1409 1.1409 1.4293 1.4293 1.4589 1.4589 1.6532 1.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9954 0.9954 0.2905 0.2905 0.0469 0.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1769 0.9407 ( 7889 PWs) bands (ev): -39.8135 -39.8135 -39.8127 -39.8127 -39.8092 -39.8092 -39.8083 -39.8083 -16.6608 -16.6608 -16.6510 -16.6510 -16.5674 -16.5674 -16.5552 -16.5552 -15.9284 -15.9284 -15.9201 -15.9201 -15.8854 -15.8854 -15.8767 -15.8767 -14.1513 -14.1513 -14.1152 -14.1152 -14.1000 -14.1000 -14.0943 -14.0943 -11.2847 -11.2847 -11.1806 -11.1806 -11.1472 -11.1472 -11.0950 -11.0950 -2.0233 -2.0233 -1.9624 -1.9624 -1.6438 -1.6438 -1.5803 -1.5803 -0.6827 -0.6827 -0.3715 -0.3715 0.1967 0.1967 0.3025 0.3025 0.4878 0.4878 0.5557 0.5557 0.6434 0.6434 0.6820 0.6820 0.9203 0.9203 1.1652 1.1652 1.4241 1.4241 1.4859 1.4859 1.6835 1.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.1784 0.1784 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1769-0.2730 ( 7871 PWs) bands (ev): -39.8142 -39.8142 -39.8132 -39.8132 -39.8085 -39.8085 -39.8076 -39.8076 -16.6705 -16.6705 -16.6479 -16.6479 -16.5639 -16.5639 -16.5419 -16.5419 -15.9518 -15.9518 -15.9294 -15.9294 -15.8781 -15.8781 -15.8549 -15.8549 -14.1910 -14.1910 -14.1085 -14.1085 -14.0899 -14.0899 -14.0709 -14.0709 -11.4048 -11.4048 -11.1516 -11.1516 -11.1083 -11.1083 -11.0500 -11.0500 -2.2033 -2.2033 -2.0653 -2.0653 -1.5625 -1.5625 -1.3906 -1.3906 -0.8248 -0.8248 -0.1445 -0.1445 0.1342 0.1342 0.3400 0.3400 0.4412 0.4412 0.5208 0.5208 0.6191 0.6191 0.7505 0.7505 0.7862 0.7862 1.0365 1.0365 1.2438 1.2438 1.6616 1.6616 1.8255 1.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.5657 0.5657 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1769 0.0304 ( 7861 PWs) bands (ev): -39.8144 -39.8144 -39.8134 -39.8134 -39.8082 -39.8082 -39.8072 -39.8072 -16.6746 -16.6746 -16.6473 -16.6473 -16.5596 -16.5596 -16.5368 -16.5368 -15.9620 -15.9620 -15.9340 -15.9340 -15.8753 -15.8753 -15.8453 -15.8453 -14.2050 -14.2050 -14.0977 -14.0977 -14.0949 -14.0949 -14.0621 -14.0621 -11.4500 -11.4500 -11.1459 -11.1459 -11.0825 -11.0825 -11.0407 -11.0407 -2.2746 -2.2746 -2.1165 -2.1165 -1.5436 -1.5436 -1.3216 -1.3216 -0.8540 -0.8540 -0.0652 -0.0652 0.0922 0.0922 0.3824 0.3824 0.4914 0.4914 0.5071 0.5071 0.5652 0.5652 0.7195 0.7195 0.8129 0.8129 0.9893 0.9893 1.1467 1.1467 1.7613 1.7613 1.8082 1.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9855 0.9855 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.5155 ( 7887 PWs) bands (ev): -39.8135 -39.8135 -39.8126 -39.8126 -39.8091 -39.8091 -39.8080 -39.8080 -16.6641 -16.6641 -16.6476 -16.6476 -16.5649 -16.5649 -16.5578 -16.5578 -15.9381 -15.9381 -15.9113 -15.9113 -15.8818 -15.8818 -15.8793 -15.8793 -14.1725 -14.1725 -14.1177 -14.1177 -14.0895 -14.0895 -14.0806 -14.0806 -11.2856 -11.2856 -11.1698 -11.1698 -11.1553 -11.1553 -11.0965 -11.0965 -2.1483 -2.1483 -1.8924 -1.8924 -1.6876 -1.6876 -1.3940 -1.3940 -0.7486 -0.7486 -0.2643 -0.2643 0.1459 0.1459 0.3354 0.3354 0.4513 0.4513 0.5583 0.5583 0.6632 0.6632 0.6742 0.6742 0.7421 0.7421 0.9676 0.9676 1.1782 1.1782 1.7366 1.7366 1.9088 1.9088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.0484 0.0484 0.0222 0.0222 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.8189 ( 7876 PWs) bands (ev): -39.8135 -39.8135 -39.8125 -39.8125 -39.8091 -39.8091 -39.8081 -39.8081 -16.6577 -16.6577 -16.6553 -16.6553 -16.5677 -16.5677 -16.5534 -16.5534 -15.9279 -15.9279 -15.9208 -15.9208 -15.8866 -15.8866 -15.8757 -15.8757 -14.1321 -14.1321 -14.1193 -14.1193 -14.1089 -14.1089 -14.1007 -14.1007 -11.2600 -11.2600 -11.2032 -11.2032 -11.1337 -11.1337 -11.1092 -11.1092 -2.1315 -2.1315 -1.9428 -1.9428 -1.6285 -1.6285 -1.4492 -1.4492 -0.5921 -0.5921 -0.4800 -0.4800 0.2488 0.2488 0.2668 0.2668 0.4843 0.4843 0.5716 0.5716 0.6131 0.6131 0.6787 0.6787 0.8341 0.8341 1.0026 1.0026 1.3545 1.3545 1.4422 1.4422 1.8354 1.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9770 0.9770 0.6694 0.6694 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 1.1223 ( 7882 PWs) bands (ev): -39.8142 -39.8142 -39.8130 -39.8130 -39.8089 -39.8089 -39.8076 -39.8076 -16.6637 -16.6637 -16.6513 -16.6513 -16.5661 -16.5661 -16.5443 -16.5443 -15.9549 -15.9549 -15.9257 -15.9257 -15.8730 -15.8730 -15.8610 -15.8610 -14.1742 -14.1742 -14.1045 -14.1045 -14.0979 -14.0979 -14.0857 -14.0857 -11.2941 -11.2941 -11.2290 -11.2290 -11.1055 -11.1055 -11.0842 -11.0842 -2.3233 -2.3233 -1.9388 -1.9388 -1.6498 -1.6498 -1.2992 -1.2992 -0.6649 -0.6649 -0.3790 -0.3790 0.1950 0.1950 0.3508 0.3508 0.4080 0.4080 0.5101 0.5101 0.6248 0.6248 0.6976 0.6976 0.7354 0.7354 1.0942 1.0942 1.3424 1.3424 1.5336 1.5336 1.7091 1.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.4601 0.4601 0.0040 0.0040 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778-0.0913 ( 7876 PWs) bands (ev): -39.8146 -39.8146 -39.8131 -39.8131 -39.8086 -39.8086 -39.8072 -39.8072 -16.6689 -16.6689 -16.6459 -16.6459 -16.5638 -16.5638 -16.5417 -16.5417 -15.9701 -15.9701 -15.9253 -15.9253 -15.8639 -15.8639 -15.8572 -15.8572 -14.2149 -14.2149 -14.0926 -14.0926 -14.0793 -14.0793 -14.0734 -14.0734 -11.3656 -11.3656 -11.1794 -11.1794 -11.0948 -11.0948 -11.0788 -11.0788 -2.3903 -2.3903 -2.0088 -2.0088 -1.5653 -1.5653 -1.2808 -1.2808 -0.7836 -0.7836 -0.1511 -0.1511 0.1081 0.1081 0.3856 0.3856 0.4386 0.4386 0.4893 0.4893 0.6126 0.6126 0.6325 0.6325 0.7991 0.7991 0.8602 0.8602 1.4553 1.4553 1.6010 1.6010 1.6853 1.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6761 0.6761 0.3259 0.3259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.2121 ( 7872 PWs) bands (ev): -39.8143 -39.8143 -39.8131 -39.8131 -39.8088 -39.8088 -39.8074 -39.8074 -16.6691 -16.6691 -16.6437 -16.6437 -16.5643 -16.5643 -16.5487 -16.5487 -15.9630 -15.9630 -15.9179 -15.9179 -15.8672 -15.8672 -15.8657 -15.8657 -14.2127 -14.2127 -14.1022 -14.1022 -14.0752 -14.0752 -14.0692 -14.0692 -11.3553 -11.3553 -11.1527 -11.1527 -11.1207 -11.1207 -11.0867 -11.0867 -2.3204 -2.3204 -1.9383 -1.9383 -1.6319 -1.6319 -1.2882 -1.2882 -0.8190 -0.8190 -0.0850 -0.0850 0.0919 0.0919 0.3015 0.3015 0.5000 0.5000 0.5349 0.5349 0.5824 0.5824 0.6845 0.6845 0.7452 0.7452 0.7907 0.7907 1.3702 1.3702 1.6912 1.6912 1.8168 1.8168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.9506 0.9506 0.0105 0.0105 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4259-0.2111 ( 7894 PWs) bands (ev): -39.8138 -39.8138 -39.8126 -39.8126 -39.8094 -39.8094 -39.8080 -39.8080 -16.6646 -16.6646 -16.6540 -16.6540 -16.5743 -16.5743 -16.5393 -16.5393 -15.9272 -15.9272 -15.9222 -15.9222 -15.8936 -15.8936 -15.8687 -15.8687 -14.1550 -14.1550 -14.1223 -14.1223 -14.1035 -14.1035 -14.0797 -14.0797 -11.3433 -11.3433 -11.1601 -11.1601 -11.1361 -11.1361 -11.0688 -11.0688 -2.2537 -2.2537 -2.0681 -2.0681 -1.3021 -1.3021 -1.1985 -1.1985 -0.7517 -0.7517 -0.3060 -0.3060 0.1993 0.1993 0.3142 0.3142 0.3732 0.3732 0.4287 0.4287 0.5291 0.5291 0.6079 0.6079 0.6835 0.6835 0.7181 0.7181 0.9926 0.9926 1.7979 1.7979 2.2606 2.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.7477 0.7477 0.0113 0.0113 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4259 0.0923 ( 7879 PWs) bands (ev): -39.8147 -39.8147 -39.8120 -39.8120 -39.8095 -39.8095 -39.8072 -39.8072 -16.6608 -16.6608 -16.6560 -16.6560 -16.5817 -16.5817 -16.5252 -16.5252 -15.9511 -15.9511 -15.9205 -15.9205 -15.8955 -15.8955 -15.8485 -15.8485 -14.1311 -14.1311 -14.1291 -14.1291 -14.1094 -14.1094 -14.0936 -14.0936 -11.3417 -11.3417 -11.1892 -11.1892 -11.1285 -11.1285 -11.0524 -11.0524 -2.4619 -2.4619 -1.8630 -1.8630 -1.5627 -1.5627 -1.1159 -1.1159 -0.5804 -0.5804 -0.4687 -0.4687 0.2317 0.2317 0.2807 0.2807 0.4164 0.4164 0.4675 0.4675 0.5069 0.5069 0.6491 0.6491 0.6778 0.6778 0.7598 0.7598 1.2561 1.2561 1.4482 1.4482 2.1745 2.1745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1255 0.1255 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4259 0.3957 ( 7882 PWs) bands (ev): -39.8152 -39.8152 -39.8122 -39.8122 -39.8098 -39.8098 -39.8070 -39.8070 -16.6597 -16.6597 -16.6512 -16.6512 -16.5847 -16.5847 -16.5245 -16.5245 -15.9676 -15.9676 -15.9175 -15.9175 -15.8891 -15.8891 -15.8427 -15.8427 -14.1886 -14.1886 -14.1026 -14.1026 -14.0940 -14.0940 -14.0779 -14.0779 -11.2664 -11.2664 -11.2474 -11.2474 -11.1454 -11.1454 -11.0584 -11.0584 -2.5439 -2.5439 -1.7419 -1.7419 -1.7027 -1.7027 -1.1264 -1.1264 -0.6291 -0.6291 -0.3363 -0.3363 0.2159 0.2159 0.2811 0.2811 0.3703 0.3703 0.4614 0.4614 0.4772 0.4772 0.6352 0.6352 0.7798 0.7798 0.8601 0.8601 1.1190 1.1190 1.4423 1.4423 2.1983 2.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2843 0.2843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4259-0.8179 ( 7883 PWs) bands (ev): -39.8146 -39.8146 -39.8124 -39.8124 -39.8095 -39.8095 -39.8072 -39.8072 -16.6639 -16.6639 -16.6449 -16.6449 -16.5801 -16.5801 -16.5375 -16.5375 -15.9675 -15.9675 -15.9066 -15.9066 -15.8833 -15.8833 -15.8568 -15.8568 -14.2147 -14.2147 -14.0951 -14.0951 -14.0816 -14.0816 -14.0684 -14.0684 -11.2767 -11.2767 -11.1813 -11.1813 -11.1540 -11.1540 -11.1033 -11.1033 -2.4741 -2.4741 -1.7997 -1.7997 -1.6377 -1.6377 -1.0971 -1.0971 -0.7661 -0.7661 -0.1290 -0.1290 0.1039 0.1039 0.3083 0.3083 0.3913 0.3913 0.4984 0.4984 0.5349 0.5349 0.6447 0.6447 0.7417 0.7417 0.7505 0.7505 0.8217 0.8217 1.7212 1.7212 2.3042 2.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.1655 0.1655 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4259-0.5145 ( 7896 PWs) bands (ev): -39.8139 -39.8139 -39.8128 -39.8128 -39.8094 -39.8094 -39.8080 -39.8080 -16.6658 -16.6658 -16.6488 -16.6488 -16.5626 -16.5626 -16.5565 -16.5565 -15.9470 -15.9470 -15.9043 -15.9043 -15.8811 -15.8811 -15.8785 -15.8785 -14.1959 -14.1959 -14.1117 -14.1117 -14.0899 -14.0899 -14.0619 -14.0619 -11.2878 -11.2878 -11.1838 -11.1838 -11.1392 -11.1392 -11.0991 -11.0991 -2.2914 -2.2914 -1.9951 -1.9951 -1.4478 -1.4478 -1.0757 -1.0757 -0.8295 -0.8295 -0.1108 -0.1108 0.1014 0.1014 0.2353 0.2353 0.4413 0.4413 0.4614 0.4614 0.5900 0.5900 0.6321 0.6321 0.6805 0.6805 0.7004 0.7004 0.7330 0.7330 1.9614 1.9614 2.4509 2.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9170 0.9170 0.3336 0.3336 0.0140 0.0140 0.0033 0.0033 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250-0.0295 ( 7870 PWs) bands (ev): -39.8148 -39.8148 -39.8120 -39.8120 -39.8098 -39.8098 -39.8070 -39.8070 -16.6688 -16.6688 -16.6528 -16.6528 -16.5845 -16.5845 -16.5154 -16.5154 -15.9437 -15.9437 -15.9210 -15.9210 -15.9087 -15.9087 -15.8426 -15.8426 -14.1467 -14.1467 -14.1278 -14.1278 -14.1040 -14.1040 -14.0832 -14.0832 -11.4381 -11.4381 -11.1400 -11.1400 -11.1161 -11.1161 -11.0198 -11.0198 -2.4764 -2.4764 -1.9145 -1.9145 -1.3683 -1.3683 -1.1068 -1.1068 -0.7656 -0.7656 -0.2878 -0.2878 0.2035 0.2035 0.3165 0.3165 0.3922 0.3922 0.4189 0.4189 0.5219 0.5219 0.5900 0.5900 0.6664 0.6664 0.7020 0.7020 0.9678 0.9678 1.7778 1.7778 2.2776 2.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9170 0.9170 0.0385 0.0385 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250 0.2739 ( 7872 PWs) bands (ev): -39.8153 -39.8153 -39.8117 -39.8117 -39.8099 -39.8099 -39.8068 -39.8068 -16.6620 -16.6620 -16.6542 -16.6542 -16.5874 -16.5874 -16.5140 -16.5140 -15.9579 -15.9579 -15.9175 -15.9175 -15.9075 -15.9075 -15.8349 -15.8349 -14.1365 -14.1365 -14.1261 -14.1261 -14.1136 -14.1136 -14.0882 -14.0882 -11.3762 -11.3762 -11.1733 -11.1733 -11.1378 -11.1378 -11.0281 -11.0281 -2.5639 -2.5639 -1.8071 -1.8071 -1.5479 -1.5479 -1.1327 -1.1327 -0.5688 -0.5688 -0.4278 -0.4278 0.2565 0.2565 0.3112 0.3112 0.3660 0.3660 0.4787 0.4787 0.4951 0.4951 0.6066 0.6066 0.6231 0.6231 0.7451 0.7451 1.1990 1.1990 1.4612 1.4612 2.3257 2.3257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7651 0.7651 0.4912 0.4912 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250 0.5773 ( 7886 PWs) bands (ev): -39.8147 -39.8147 -39.8120 -39.8120 -39.8099 -39.8099 -39.8072 -39.8072 -16.6598 -16.6598 -16.6515 -16.6515 -16.5842 -16.5842 -16.5297 -16.5297 -15.9619 -15.9619 -15.9052 -15.9052 -15.8963 -15.8963 -15.8517 -15.8517 -14.1821 -14.1821 -14.1041 -14.1041 -14.0965 -14.0965 -14.0795 -14.0795 -11.2491 -11.2491 -11.2164 -11.2164 -11.1654 -11.1654 -11.0823 -11.0823 -2.5016 -2.5016 -1.8525 -1.8525 -1.5219 -1.5219 -1.0931 -1.0931 -0.6497 -0.6497 -0.3201 -0.3201 0.1624 0.1624 0.3144 0.3144 0.3829 0.3829 0.4845 0.4845 0.5303 0.5303 0.5701 0.5701 0.6354 0.6354 0.6922 0.6922 1.1016 1.1016 1.5231 1.5231 2.4962 2.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9794 0.9794 0.2809 0.2809 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250-0.6363 ( 7880 PWs) bands (ev): -39.8137 -39.8137 -39.8126 -39.8126 -39.8093 -39.8093 -39.8080 -39.8080 -16.6646 -16.6646 -16.6513 -16.6513 -16.5623 -16.5623 -16.5552 -16.5552 -15.9471 -15.9471 -15.9044 -15.9044 -15.8829 -15.8829 -15.8768 -15.8768 -14.1909 -14.1909 -14.1064 -14.1064 -14.0966 -14.0966 -14.0656 -14.0656 -11.2728 -11.2728 -11.1817 -11.1817 -11.1424 -11.1424 -11.1117 -11.1117 -2.3198 -2.3198 -2.0277 -2.0277 -1.3620 -1.3620 -1.0263 -1.0263 -0.7891 -0.7891 -0.1703 -0.1703 0.1134 0.1134 0.2685 0.2685 0.3249 0.3249 0.4603 0.4603 0.4845 0.4845 0.6301 0.6301 0.6507 0.6507 0.6911 0.6911 0.7968 0.7968 1.8918 1.8918 2.6419 2.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3662 0.3662 0.1125 0.1125 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250-0.3329 ( 7874 PWs) bands (ev): -39.8141 -39.8141 -39.8124 -39.8124 -39.8092 -39.8092 -39.8077 -39.8077 -16.6677 -16.6677 -16.6534 -16.6534 -16.5764 -16.5764 -16.5339 -16.5339 -15.9263 -15.9263 -15.9236 -15.9236 -15.8954 -15.8954 -15.8664 -15.8664 -14.1680 -14.1680 -14.1237 -14.1237 -14.1093 -14.1093 -14.0585 -14.0585 -11.3856 -11.3856 -11.1490 -11.1490 -11.1284 -11.1284 -11.0457 -11.0457 -2.2719 -2.2719 -2.1036 -2.1036 -1.1726 -1.1726 -1.0722 -1.0722 -0.8699 -0.8699 -0.2139 -0.2139 0.1754 0.1754 0.2342 0.2342 0.3116 0.3116 0.3199 0.3199 0.5932 0.5932 0.6444 0.6444 0.6969 0.6969 0.7137 0.7137 0.7491 0.7491 2.0184 2.0184 2.4081 2.4081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8971 0.8971 0.1682 0.1682 0.0042 0.0042 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0481-0.3044 ( 7894 PWs) bands (ev): -39.8145 -39.8145 -39.8137 -39.8137 -39.8082 -39.8082 -39.8074 -39.8074 -16.6603 -16.6603 -16.6601 -16.6601 -16.5496 -16.5496 -16.5494 -16.5494 -15.9490 -15.9490 -15.9480 -15.9480 -15.8606 -15.8606 -15.8596 -15.8596 -14.1400 -14.1400 -14.1390 -14.1390 -14.0932 -14.0932 -14.0922 -14.0922 -11.2906 -11.2906 -11.2900 -11.2900 -11.0677 -11.0677 -11.0668 -11.0668 -2.2163 -2.2163 -2.2163 -2.2163 -1.4426 -1.4426 -1.4425 -1.4425 -0.5353 -0.5353 -0.5351 -0.5351 0.2690 0.2690 0.2696 0.2696 0.4612 0.4612 0.4614 0.4614 0.6675 0.6675 0.6686 0.6686 1.0630 1.0630 1.0635 1.0635 1.3631 1.3631 1.3636 1.3636 1.9452 1.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0356 0.0356 0.0330 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0481-0.0010 ( 7876 PWs) bands (ev): -39.8140 -39.8140 -39.8132 -39.8132 -39.8086 -39.8086 -39.8078 -39.8078 -16.6662 -16.6662 -16.6510 -16.6510 -16.5581 -16.5581 -16.5495 -16.5495 -15.9500 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=-0.5000 0.0481 0.3024 ( 7900 PWs) bands (ev): -39.8138 -39.8138 -39.8128 -39.8128 -39.8090 -39.8090 -39.8082 -39.8082 -16.6666 -16.6666 -16.6446 -16.6446 -16.5705 -16.5705 -16.5525 -16.5525 -15.9361 -15.9361 -15.9122 -15.9122 -15.8874 -15.8874 -15.8743 -15.8743 -14.1808 -14.1808 -14.1271 -14.1271 -14.0811 -14.0811 -14.0706 -14.0706 -11.3332 -11.3332 -11.1754 -11.1754 -11.1307 -11.1307 -11.0696 -11.0696 -2.0156 -2.0156 -1.9514 -1.9514 -1.6724 -1.6724 -1.5264 -1.5264 -0.8384 -0.8384 -0.0871 -0.0871 0.1197 0.1197 0.3027 0.3027 0.3701 0.3701 0.5852 0.5852 0.6596 0.6596 0.7048 0.7048 0.7355 0.7355 1.2232 1.2232 1.3976 1.3976 1.5303 1.5303 1.7026 1.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5012 0.5012 0.0567 0.0567 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2490 0.1807 ( 7885 PWs) bands (ev): -39.8136 -39.8136 -39.8126 -39.8126 -39.8092 -39.8092 -39.8081 -39.8081 -16.6627 -16.6627 -16.6522 -16.6522 -16.5719 -16.5719 -16.5467 -16.5467 -15.9264 -15.9264 -15.9224 -15.9224 -15.8900 -15.8900 -15.8722 -15.8722 -14.1534 -14.1534 -14.1198 -14.1198 -14.0982 -14.0982 -14.0892 -14.0892 -11.3163 -11.3163 -11.1662 -11.1662 -11.1448 -11.1448 -11.0804 -11.0804 -2.1643 -2.1643 -1.9883 -1.9883 -1.5294 -1.5294 -1.3807 -1.3807 -0.7265 -0.7265 -0.3204 -0.3204 0.1981 0.1981 0.3061 0.3061 0.4372 0.4372 0.5725 0.5725 0.6423 0.6423 0.7006 0.7006 0.7137 0.7137 0.8286 0.8286 1.1615 1.1615 1.6840 1.6840 1.9216 1.9216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9755 0.1906 0.1906 0.0032 0.0032 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2490 0.4841 ( 7896 PWs) bands (ev): -39.8137 -39.8137 -39.8129 -39.8129 -39.8092 -39.8092 -39.8080 -39.8080 -16.6664 -16.6664 -16.6455 -16.6455 -16.5652 -16.5652 -16.5570 -16.5570 -15.9429 -15.9429 -15.9068 -15.9068 -15.8825 -15.8825 -15.8782 -15.8782 -14.1894 -14.1894 -14.1188 -14.1188 -14.0836 -14.0836 -14.0677 -14.0677 -11.3015 -11.3015 -11.1840 -11.1840 -11.1351 -11.1351 -11.0884 -11.0884 -2.1948 -2.1948 -1.9100 -1.9100 -1.6386 -1.6386 -1.2880 -1.2880 -0.8241 -0.8241 -0.1132 -0.1132 0.1080 0.1080 0.2787 0.2787 0.4181 0.4181 0.5770 0.5770 0.6455 0.6455 0.6866 0.6866 0.7196 0.7196 0.7890 0.7890 1.0321 1.0321 1.9304 1.9304 2.0315 2.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.9663 0.1575 0.1575 0.0090 0.0090 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2490-0.7295 ( 7876 PWs) bands (ev): -39.8144 -39.8144 -39.8129 -39.8129 -39.8090 -39.8090 -39.8075 -39.8075 -16.6678 -16.6678 -16.6438 -16.6438 -16.5690 -16.5690 -16.5454 -16.5454 -15.9644 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0.6921 0.6921 1.0150 1.0150 1.7028 1.7028 2.5398 2.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9039 0.9039 0.2808 0.2808 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4499 0.6657 ( 7884 PWs) bands (ev): -39.8147 -39.8147 -39.8121 -39.8121 -39.8097 -39.8097 -39.8072 -39.8072 -16.6633 -16.6633 -16.6444 -16.6444 -16.5820 -16.5820 -16.5367 -16.5367 -15.9693 -15.9693 -15.9020 -15.9020 -15.8868 -15.8868 -15.8561 -15.8561 -14.2205 -14.2205 -14.0921 -14.0921 -14.0813 -14.0813 -14.0655 -14.0655 -11.2647 -11.2647 -11.1867 -11.1867 -11.1569 -11.1569 -11.1070 -11.1070 -2.4937 -2.4937 -1.8115 -1.8115 -1.5901 -1.5901 -1.0781 -1.0781 -0.7785 -0.7785 -0.0654 -0.0654 0.0916 0.0916 0.2956 0.2956 0.3954 0.3954 0.4933 0.4933 0.5201 0.5201 0.6392 0.6392 0.6715 0.6715 0.7364 0.7364 0.7597 0.7597 1.7413 1.7413 2.4473 2.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.2291 0.2291 0.0268 0.0268 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4499-0.5479 ( 7883 PWs) bands (ev): -39.8150 -39.8150 -39.8120 -39.8120 -39.8098 -39.8098 -39.8068 -39.8068 -16.6619 -16.6619 -16.6420 -16.6420 -16.5890 -16.5890 -16.5287 -16.5287 -15.9770 -15.9770 -15.9057 -15.9057 -15.8873 -15.8873 -15.8459 -15.8459 -14.2307 -14.2307 -14.0849 -14.0849 -14.0761 -14.0761 -14.0678 -14.0678 -11.2728 -11.2728 -11.1843 -11.1843 -11.1810 -11.1810 -11.0808 -11.0808 -2.5657 -2.5657 -1.7303 -1.7303 -1.6695 -1.6695 -1.1187 -1.1187 -0.7633 -0.7633 -0.0432 -0.0432 0.1171 0.1171 0.3728 0.3728 0.3939 0.3939 0.4006 0.4006 0.4328 0.4328 0.6953 0.6953 0.7219 0.7219 0.7560 0.7560 0.8514 0.8514 1.5972 1.5972 2.3957 2.3957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4499-0.2445 ( 7885 PWs) bands (ev): -39.8147 -39.8147 -39.8121 -39.8121 -39.8098 -39.8098 -39.8072 -39.8072 -16.6611 -16.6611 -16.6494 -16.6494 -16.5828 -16.5828 -16.5324 -16.5324 -15.9635 -15.9635 -15.9072 -15.9072 -15.8907 -15.8907 -15.8534 -15.8534 -14.1922 -14.1922 -14.1002 -14.1002 -14.0928 -14.0928 -14.0763 -14.0763 -11.2397 -11.2397 -11.2237 -11.2237 -11.1611 -11.1611 -11.0891 -11.0891 -2.4917 -2.4917 -1.8344 -1.8344 -1.5690 -1.5690 -1.0935 -1.0935 -0.6847 -0.6847 -0.2722 -0.2722 0.1464 0.1464 0.3258 0.3258 0.3516 0.3516 0.5011 0.5011 0.5384 0.5384 0.6279 0.6279 0.6513 0.6513 0.7111 0.7111 1.0194 1.0194 1.5830 1.5830 2.4046 2.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9980 0.9980 0.4049 0.4049 0.1087 0.1087 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.6227 ev ! total energy = -267.26672285 Ry Harris-Foulkes estimate = -267.26672285 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -300.18675843 Ry hartree contribution = 164.74023686 Ry xc contribution = -70.17607343 Ry ewald contribution = -61.64284770 Ry smearing contrib. (-TS) = -0.00128015 Ry convergence has been achieved in 19 iterations Writing output data file H7O4.save init_run : 13.80s CPU 7.23s WALL ( 1 calls) electrons : 602.06s CPU 321.77s WALL ( 1 calls) Called by init_run: wfcinit : 12.93s CPU 6.71s WALL ( 1 calls) potinit : 0.39s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 499.70s CPU 268.62s WALL ( 19 calls) sum_band : 100.49s CPU 52.07s WALL ( 19 calls) v_of_rho : 0.45s CPU 0.24s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.42s CPU 0.23s WALL ( 20 calls) newd : 0.76s CPU 0.45s WALL ( 20 calls) mix_rho : 0.35s CPU 0.18s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.26s CPU 0.71s WALL ( 1989 calls) cegterg : 492.24s CPU 264.77s WALL ( 969 calls) Called by sum_band: sum_band:bec : 2.52s CPU 1.28s WALL ( 969 calls) addusdens : 0.49s CPU 0.30s WALL ( 19 calls) Called by *egterg: h_psi : 354.82s CPU 187.30s WALL ( 3636 calls) s_psi : 12.60s CPU 6.55s WALL ( 3636 calls) g_psi : 0.57s CPU 0.30s WALL ( 2616 calls) cdiaghg : 80.30s CPU 46.45s WALL ( 3585 calls) cegterg:over : 19.53s CPU 10.51s WALL ( 2616 calls) cegterg:upda : 14.16s CPU 7.81s WALL ( 2616 calls) cegterg:last : 4.43s CPU 2.83s WALL ( 977 calls) cdiaghg:chol : 4.46s CPU 2.64s WALL ( 3585 calls) cdiaghg:inve : 2.56s CPU 1.60s WALL ( 3585 calls) cdiaghg:para : 5.17s CPU 2.96s WALL ( 7170 calls) Called by h_psi: h_psi:vloc : 322.75s CPU 170.45s WALL ( 3636 calls) h_psi:vnl : 30.82s CPU 16.16s WALL ( 3636 calls) add_vuspsi : 14.43s CPU 7.56s WALL ( 3636 calls) General routines calbec : 23.03s CPU 11.99s WALL ( 4605 calls) fft : 0.88s CPU 0.47s WALL ( 604 calls) ffts : 0.14s CPU 0.07s WALL ( 156 calls) fftw : 378.59s CPU 198.97s WALL ( 863704 calls) interpolate : 0.37s CPU 0.20s WALL ( 156 calls) Parallel routines fft_scatter : 184.86s CPU 97.39s WALL ( 864464 calls) PWSCF : 10m21.51s CPU 5m37.83s WALL This run was terminated on: 19:49:50 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=