Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8: 2: 7 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 151 89 24 4319 1960 286 Max 152 90 25 4321 1982 289 Sum 10877 6461 1781 311055 141733 20733 bravais-lattice index = 14 lattice parameter (alat) = 20.5413 a.u. unit-cell volume = 3157.5540 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 48.0000 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)= 20.541322 celldm(2)= 1.000000 celldm(3)= 0.364305 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.364305 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.744949 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.5489899), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 1.0979798), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.5489899), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 1.0979798), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.5489899), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 1.0979798), wk = 0.0888889 k( 10) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( -0.3333333 0.3333333 -0.5489899), wk = 0.0888889 k( 12) = ( -0.3333333 0.3333333 -1.0979798), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 10) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( -0.3333333 0.3333333 -0.2000000), wk = 0.0888889 k( 12) = ( -0.3333333 0.3333333 -0.4000000), wk = 0.0888889 Dense grid: 311055 G-vectors FFT dimensions: ( 120, 120, 45) Smooth grid: 141733 G-vectors FFT dimensions: ( 96, 96, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 500, 192) NL pseudopotentials 2.29 Mb ( 250, 600) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4321) G-vector shells 0.02 Mb ( 2099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.86 Mb ( 500, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.52 Mb ( 600, 2, 192) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.99461, renormalised to 160.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 94.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 26.3 secs total energy = -1016.66996212 Ry Harris-Foulkes estimate = -1019.69329307 Ry estimated scf accuracy < 3.84165821 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 4.1 total cpu time spent up to now is 50.2 secs total energy = -1012.28856519 Ry Harris-Foulkes estimate = -1024.05791117 Ry estimated scf accuracy < 44.90150821 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 4.0 total cpu time spent up to now is 73.5 secs total energy = -1018.97819994 Ry Harris-Foulkes estimate = -1019.13293379 Ry estimated scf accuracy < 0.74325918 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.7 secs total energy = -1018.94842154 Ry Harris-Foulkes estimate = -1019.00592596 Ry estimated scf accuracy < 0.33240722 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 102.6 secs total energy = -1018.91914556 Ry Harris-Foulkes estimate = -1018.96936661 Ry estimated scf accuracy < 0.15218788 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 3.7 total cpu time spent up to now is 119.3 secs total energy = -1018.94096989 Ry Harris-Foulkes estimate = -1018.94290060 Ry estimated scf accuracy < 0.00454962 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 4.8 total cpu time spent up to now is 145.9 secs total energy = -1018.94343172 Ry Harris-Foulkes estimate = -1018.94384418 Ry estimated scf accuracy < 0.00118731 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 2.8 total cpu time spent up to now is 161.0 secs total energy = -1018.94356052 Ry Harris-Foulkes estimate = -1018.94360825 Ry estimated scf accuracy < 0.00010492 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-08, avg # of iterations = 3.8 total cpu time spent up to now is 181.2 secs total energy = -1018.94359641 Ry Harris-Foulkes estimate = -1018.94363095 Ry estimated scf accuracy < 0.00008768 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 3.3 total cpu time spent up to now is 197.4 secs total energy = -1018.94361147 Ry Harris-Foulkes estimate = -1018.94361613 Ry estimated scf accuracy < 0.00001192 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-09, avg # of iterations = 3.2 total cpu time spent up to now is 215.2 secs total energy = -1018.94361329 Ry Harris-Foulkes estimate = -1018.94361505 Ry estimated scf accuracy < 0.00000396 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 3.6 total cpu time spent up to now is 231.7 secs total energy = -1018.94361413 Ry Harris-Foulkes estimate = -1018.94361461 Ry estimated scf accuracy < 0.00000150 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 246.3 secs total energy = -1018.94361431 Ry Harris-Foulkes estimate = -1018.94361433 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 4.2 total cpu time spent up to now is 269.0 secs total energy = -1018.94361436 Ry Harris-Foulkes estimate = -1018.94361437 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 1.3 total cpu time spent up to now is 283.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17697 PWs) bands (ev): -52.2103 -52.2103 -52.2102 -52.2102 -52.2092 -52.2092 -52.2091 -52.2091 -29.7581 -29.7581 -29.7580 -29.7580 -29.7518 -29.7518 -29.7517 -29.7517 -27.7063 -27.7063 -27.7062 -27.7062 -27.6946 -27.6946 -27.6945 -27.6945 -27.6051 -27.6051 -27.6050 -27.6050 -27.6008 -27.6008 -27.6007 -27.6007 -13.8845 -13.8845 -13.8817 -13.8817 -13.8386 -13.8386 -13.8384 -13.8384 -11.3589 -11.3589 -11.1208 -11.1208 -10.9750 -10.9750 -10.9723 -10.9723 -10.9721 -10.9721 -10.8645 -10.8645 -10.8558 -10.8558 -10.7033 -10.7033 -10.6836 -10.6836 -10.6628 -10.6628 -10.6593 -10.6593 -10.6507 -10.6507 -1.1713 -1.1713 -1.0115 -1.0115 -1.0115 -1.0115 -0.9797 -0.9797 -0.8305 -0.8305 -0.7941 -0.7941 -0.3478 -0.3478 -0.3463 -0.3463 -0.2613 -0.2613 -0.0792 -0.0792 0.0259 0.0259 0.1763 0.1763 0.1765 0.1765 0.2354 0.2354 0.5121 0.5121 0.5498 0.5498 0.5758 0.5758 0.7745 0.7745 0.8344 0.8344 0.8776 0.8776 1.0637 1.0637 1.0702 1.0702 1.0734 1.0734 1.1432 1.1432 1.2148 1.2148 1.2159 1.2159 1.2563 1.2563 1.2718 1.2718 1.3404 1.3404 1.3460 1.3460 1.4319 1.4319 1.4889 1.4889 1.5427 1.5427 1.5648 1.5648 1.6990 1.6990 1.8231 1.8231 1.9393 1.9393 1.9731 1.9731 2.1068 2.1068 2.1219 2.1219 2.1531 2.1531 2.1831 2.1831 2.1853 2.1853 2.2297 2.2297 2.2578 2.2578 2.2588 2.2588 2.2844 2.2844 2.3515 2.3515 4.9875 4.9875 5.1063 5.1063 5.2419 5.2419 5.3067 5.3067 5.3129 5.3129 5.3229 5.3229 5.3287 5.3287 5.4189 5.4189 5.4571 5.4571 5.5100 5.5100 5.6184 5.6184 5.6968 5.6968 7.6251 7.6251 7.6307 7.6307 7.8367 7.8367 8.1766 8.1767 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5490 ( 17721 PWs) bands (ev): -52.2094 -52.2094 -52.2093 -52.2093 -52.2084 -52.2084 -52.2083 -52.2083 -29.7688 -29.7688 -29.7687 -29.7687 -29.7619 -29.7619 -29.7619 -29.7619 -27.7044 -27.7044 -27.7043 -27.7043 -27.6938 -27.6938 -27.6937 -27.6937 -27.6439 -27.6439 -27.6438 -27.6438 -27.6357 -27.6357 -27.6356 -27.6356 -13.5213 -13.5213 -13.5188 -13.5188 -13.4754 -13.4754 -13.4752 -13.4752 -11.3145 -11.3145 -11.1198 -11.1198 -10.9408 -10.9408 -10.9404 -10.9404 -10.9253 -10.9253 -10.8439 -10.8439 -10.8363 -10.8363 -10.7022 -10.7022 -10.6582 -10.6582 -10.6436 -10.6436 -10.6357 -10.6357 -10.6286 -10.6286 -1.1340 -1.1340 -1.0082 -1.0082 -1.0072 -1.0072 -0.9014 -0.9014 -0.8946 -0.8946 -0.8073 -0.8073 -0.6039 -0.6039 -0.4289 -0.4289 -0.3452 -0.3452 -0.3416 -0.3416 -0.2110 -0.2110 -0.1882 -0.1882 -0.1641 -0.1641 -0.1141 -0.1141 -0.0927 -0.0927 0.0356 0.0356 0.0379 0.0379 0.1653 0.1653 0.2060 0.2060 0.2126 0.2126 0.4057 0.4057 0.5105 0.5105 0.5588 0.5588 0.6052 0.6052 0.6111 0.6111 0.6758 0.6758 0.7318 0.7318 0.9713 0.9713 1.0401 1.0401 1.1383 1.1383 1.4513 1.4513 1.6536 1.6536 1.6614 1.6614 1.6649 1.6649 1.7989 1.7989 1.8258 1.8258 1.8269 1.8269 1.8668 1.8668 1.8941 1.8941 1.9140 1.9140 2.1435 2.1435 2.2577 2.2577 2.2644 2.2644 2.3401 2.3401 2.4082 2.4082 2.4211 2.4211 2.4910 2.4910 2.4939 2.4939 5.2556 5.2556 5.2633 5.2633 5.2974 5.2974 5.6143 5.6143 5.6755 5.6755 5.6798 5.6798 5.7243 5.7243 5.7773 5.7773 5.7824 5.7824 5.8869 5.8869 5.9433 5.9433 5.9556 5.9556 7.6529 7.6529 7.6583 7.6583 7.9096 7.9096 8.2359 8.2359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0980 ( 17776 PWs) bands (ev): -52.2080 -52.2080 -52.2079 -52.2079 -52.2072 -52.2072 -52.2071 -52.2071 -29.7859 -29.7859 -29.7858 -29.7858 -29.7798 -29.7798 -29.7797 -29.7797 -27.7066 -27.7066 -27.7065 -27.7065 -27.7020 -27.7020 -27.7019 -27.7019 -27.6999 -27.6999 -27.6998 -27.6998 -27.6796 -27.6796 -27.6795 -27.6795 -12.8528 -12.8528 -12.8516 -12.8516 -12.8135 -12.8135 -12.8134 -12.8134 -11.2266 -11.2266 -11.1513 -11.1513 -10.8881 -10.8881 -10.8875 -10.8875 -10.8164 -10.8164 -10.8114 -10.8114 -10.8080 -10.8080 -10.7294 -10.7294 -10.6160 -10.6160 -10.6110 -10.6110 -10.5958 -10.5958 -10.5930 -10.5930 -1.9416 -1.9416 -1.9408 -1.9408 -1.8938 -1.8938 -1.8937 -1.8937 -1.0400 -1.0400 -0.9923 -0.9923 -0.9905 -0.9905 -0.8981 -0.8981 -0.8579 -0.8579 -0.8379 -0.8379 -0.6376 -0.6376 -0.6359 -0.6359 -0.5889 -0.5889 -0.4920 -0.4920 -0.4642 -0.4642 -0.3966 -0.3966 -0.3950 -0.3950 -0.3186 -0.3186 -0.1196 -0.1196 -0.1165 -0.1165 -0.0557 -0.0557 -0.0009 -0.0009 0.4127 0.4127 0.4159 0.4159 0.4961 0.4961 0.5390 0.5390 0.6721 0.6721 0.8982 0.8982 1.0140 1.0140 1.0884 1.0884 1.1775 1.1775 1.2223 1.2223 1.4013 1.4013 1.4034 1.4034 1.5131 1.5131 1.5416 1.5416 1.7379 1.7379 1.7492 1.7492 1.7558 1.7558 1.7733 1.7733 2.0805 2.0805 2.0838 2.0838 2.0852 2.0852 2.1852 2.1852 2.4788 2.4788 2.4904 2.4904 2.4907 2.4907 2.5079 2.5079 5.3345 5.3345 5.3352 5.3352 5.4155 5.4155 5.5459 5.5459 6.7495 6.7495 6.7637 6.7637 6.7820 6.7820 6.7903 6.7903 6.8798 6.8798 6.9203 6.9203 6.9688 6.9688 6.9718 6.9718 7.6571 7.6571 7.6614 7.6614 8.0524 8.0524 8.2026 8.2026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 17743 PWs) bands (ev): -52.2104 -52.2104 -52.2103 -52.2103 -52.2093 -52.2093 -52.2092 -52.2092 -29.7581 -29.7581 -29.7580 -29.7580 -29.7518 -29.7518 -29.7517 -29.7517 -27.7063 -27.7063 -27.7062 -27.7062 -27.6946 -27.6946 -27.6945 -27.6945 -27.6051 -27.6051 -27.6050 -27.6050 -27.6008 -27.6008 -27.6007 -27.6007 -13.8838 -13.8838 -13.8824 -13.8824 -13.8386 -13.8386 -13.8384 -13.8384 -11.3156 -11.3156 -11.2052 -11.2052 -10.9821 -10.9821 -10.9641 -10.9641 -10.9135 -10.9135 -10.8809 -10.8809 -10.8106 -10.8106 -10.7582 -10.7582 -10.7337 -10.7337 -10.7114 -10.7114 -10.6028 -10.6028 -10.6000 -10.6000 -1.1391 -1.1391 -1.1032 -1.1032 -1.0944 -1.0944 -0.9415 -0.9415 -0.7925 -0.7925 -0.7208 -0.7208 -0.4150 -0.4150 -0.3581 -0.3581 -0.2088 -0.2088 -0.1543 -0.1543 -0.0257 -0.0257 -0.0051 -0.0051 0.3670 0.3670 0.4243 0.4243 0.4781 0.4781 0.5565 0.5565 0.5687 0.5687 0.6976 0.6976 0.9764 0.9764 1.0002 1.0002 1.0098 1.0098 1.0186 1.0186 1.1749 1.1749 1.2052 1.2052 1.2116 1.2116 1.2199 1.2199 1.2336 1.2336 1.2399 1.2399 1.3103 1.3103 1.3279 1.3279 1.4513 1.4513 1.4770 1.4770 1.5742 1.5742 1.5882 1.5882 1.7241 1.7241 1.8496 1.8496 1.8556 1.8556 1.9295 1.9295 2.1027 2.1027 2.1101 2.1101 2.1258 2.1258 2.1390 2.1390 2.1522 2.1522 2.1992 2.1992 2.2449 2.2449 2.2481 2.2481 2.2980 2.2980 2.3292 2.3292 5.0119 5.0119 5.0699 5.0699 5.2340 5.2340 5.2703 5.2703 5.3238 5.3238 5.3315 5.3315 5.3858 5.3858 5.4173 5.4173 5.4635 5.4635 5.5443 5.5443 5.5946 5.5946 5.6144 5.6144 7.5723 7.5723 7.5809 7.5809 8.0056 8.0056 8.1628 8.1628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.5490 ( 17728 PWs) bands (ev): -52.2094 -52.2094 -52.2093 -52.2093 -52.2084 -52.2084 -52.2083 -52.2083 -29.7688 -29.7688 -29.7687 -29.7687 -29.7619 -29.7619 -29.7619 -29.7619 -27.7044 -27.7044 -27.7043 -27.7043 -27.6938 -27.6938 -27.6937 -27.6937 -27.6439 -27.6439 -27.6438 -27.6438 -27.6357 -27.6357 -27.6356 -27.6356 -13.5207 -13.5207 -13.5194 -13.5194 -13.4754 -13.4754 -13.4752 -13.4752 -11.2766 -11.2766 -11.1834 -11.1834 -10.9474 -10.9474 -10.9361 -10.9361 -10.8861 -10.8861 -10.8567 -10.8567 -10.7974 -10.7974 -10.7413 -10.7413 -10.6971 -10.6971 -10.6878 -10.6878 -10.5905 -10.5905 -10.5882 -10.5882 -1.0934 -1.0934 -1.0761 -1.0761 -1.0522 -1.0522 -0.9084 -0.9084 -0.8210 -0.8210 -0.8059 -0.8059 -0.5615 -0.5615 -0.4538 -0.4538 -0.3683 -0.3683 -0.3456 -0.3456 -0.2415 -0.2415 -0.2065 -0.2065 -0.1760 -0.1760 -0.1648 -0.1648 -0.0294 -0.0294 0.0226 0.0226 0.0856 0.0856 0.1174 0.1174 0.1939 0.1939 0.2383 0.2383 0.3544 0.3544 0.3859 0.3859 0.5583 0.5583 0.5829 0.5829 0.7232 0.7232 0.8021 0.8021 0.8238 0.8238 0.9869 0.9869 1.2045 1.2045 1.2481 1.2481 1.4564 1.4564 1.5067 1.5067 1.5431 1.5431 1.5681 1.5681 1.7036 1.7036 1.7686 1.7686 1.8370 1.8370 1.8552 1.8552 1.9396 1.9396 1.9553 1.9553 2.1558 2.1558 2.2229 2.2229 2.3116 2.3116 2.3353 2.3353 2.4075 2.4075 2.4159 2.4159 2.5165 2.5165 2.5229 2.5229 5.2157 5.2157 5.2376 5.2376 5.4072 5.4072 5.5520 5.5520 5.6821 5.6821 5.6860 5.6860 5.7336 5.7336 5.7661 5.7661 5.8019 5.8019 5.8524 5.8524 5.9276 5.9276 5.9466 5.9466 7.5905 7.5905 7.6006 7.6006 8.0615 8.0615 8.2162 8.2162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 1.0980 ( 17735 PWs) bands (ev): -52.2080 -52.2080 -52.2079 -52.2079 -52.2070 -52.2070 -52.2069 -52.2069 -29.7859 -29.7859 -29.7858 -29.7858 -29.7797 -29.7797 -29.7797 -29.7797 -27.7066 -27.7066 -27.7065 -27.7065 -27.7019 -27.7019 -27.7019 -27.7019 -27.6998 -27.6998 -27.6998 -27.6998 -27.6796 -27.6796 -27.6795 -27.6795 -12.8525 -12.8525 -12.8519 -12.8519 -12.8135 -12.8135 -12.8133 -12.8133 -11.2080 -11.2080 -11.1701 -11.1701 -10.8928 -10.8928 -10.8908 -10.8908 -10.8240 -10.8240 -10.8160 -10.8160 -10.7764 -10.7764 -10.7427 -10.7427 -10.6269 -10.6269 -10.6236 -10.6236 -10.5823 -10.5823 -10.5810 -10.5810 -1.9408 -1.9408 -1.9404 -1.9404 -1.8943 -1.8943 -1.8941 -1.8941 -0.9905 -0.9905 -0.9652 -0.9652 -0.9264 -0.9264 -0.8865 -0.8865 -0.7998 -0.7998 -0.7700 -0.7700 -0.7538 -0.7538 -0.7115 -0.7115 -0.6637 -0.6637 -0.5805 -0.5805 -0.5551 -0.5551 -0.4586 -0.4586 -0.2576 -0.2576 -0.2536 -0.2536 -0.1481 -0.1481 -0.1195 -0.1195 0.0386 0.0386 0.0456 0.0456 0.3007 0.3007 0.3118 0.3118 0.5608 0.5608 0.5885 0.5885 0.7580 0.7580 0.7703 0.7703 0.8691 0.8691 0.9043 0.9043 1.3187 1.3187 1.3956 1.3956 1.4138 1.4138 1.4482 1.4482 1.5360 1.5360 1.6029 1.6029 1.7231 1.7231 1.7779 1.7779 1.8603 1.8603 1.8825 1.8825 1.9295 1.9295 1.9997 1.9997 2.0876 2.0876 2.1222 2.1222 2.4742 2.4742 2.4780 2.4780 2.5157 2.5157 2.5298 2.5298 5.3174 5.3174 5.3245 5.3245 5.4734 5.4734 5.5323 5.5323 6.7477 6.7477 6.7580 6.7580 6.7779 6.7779 6.7850 6.7850 6.8884 6.8884 6.9187 6.9187 6.9573 6.9573 6.9660 6.9660 7.5846 7.5846 7.5954 7.5954 8.1320 8.1320 8.2013 8.2013 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 17736 PWs) bands (ev): -52.2103 -52.2103 -52.2102 -52.2102 -52.2093 -52.2093 -52.2092 -52.2092 -29.7581 -29.7581 -29.7580 -29.7580 -29.7518 -29.7518 -29.7517 -29.7517 -27.7063 -27.7063 -27.7062 -27.7062 -27.6946 -27.6946 -27.6945 -27.6945 -27.6051 -27.6051 -27.6050 -27.6050 -27.6008 -27.6008 -27.6007 -27.6007 -13.8834 -13.8834 -13.8827 -13.8827 -13.8386 -13.8386 -13.8385 -13.8385 -11.2800 -11.2800 -11.2152 -11.2152 -11.0395 -11.0395 -10.9985 -10.9985 -10.8866 -10.8866 -10.8407 -10.8407 -10.8337 -10.8337 -10.7808 -10.7808 -10.7181 -10.7181 -10.6701 -10.6701 -10.6200 -10.6200 -10.5937 -10.5937 -1.1274 -1.1274 -1.0792 -1.0792 -1.0361 -1.0361 -0.9533 -0.9533 -0.8888 -0.8888 -0.7660 -0.7660 -0.5848 -0.5848 -0.5218 -0.5218 -0.1308 -0.1308 -0.0764 -0.0764 0.0942 0.0942 0.2199 0.2199 0.3455 0.3455 0.4880 0.4880 0.5585 0.5585 0.5650 0.5650 0.5715 0.5715 0.6534 0.6534 0.8974 0.8974 0.9782 0.9782 0.9838 0.9838 1.0240 1.0240 1.1868 1.1868 1.1998 1.1998 1.2137 1.2137 1.2161 1.2161 1.2339 1.2339 1.2825 1.2825 1.2916 1.2916 1.3398 1.3398 1.4438 1.4438 1.4606 1.4606 1.5879 1.5879 1.5973 1.5973 1.7558 1.7558 1.8306 1.8306 1.8705 1.8705 1.9115 1.9115 2.0503 2.0503 2.0822 2.0822 2.1011 2.1011 2.1049 2.1049 2.1625 2.1625 2.2003 2.2003 2.2269 2.2269 2.2532 2.2532 2.2990 2.2990 2.3211 2.3211 5.0320 5.0320 5.0635 5.0635 5.2449 5.2449 5.2843 5.2843 5.2908 5.2908 5.3033 5.3033 5.3768 5.3768 5.4366 5.4366 5.4832 5.4832 5.5263 5.5263 5.5652 5.5652 5.5925 5.5925 7.5315 7.5315 7.5362 7.5362 8.1492 8.1492 8.2424 8.2424 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.5490 ( 17731 PWs) bands (ev): -52.2094 -52.2094 -52.2093 -52.2093 -52.2084 -52.2084 -52.2083 -52.2083 -29.7688 -29.7688 -29.7687 -29.7687 -29.7619 -29.7619 -29.7619 -29.7619 -27.7044 -27.7044 -27.7043 -27.7043 -27.6938 -27.6938 -27.6937 -27.6937 -27.6439 -27.6439 -27.6438 -27.6438 -27.6357 -27.6357 -27.6356 -27.6356 -13.5203 -13.5203 -13.5197 -13.5197 -13.4754 -13.4754 -13.4752 -13.4752 -11.2470 -11.2470 -11.1949 -11.1949 -10.9930 -10.9930 -10.9640 -10.9640 -10.8603 -10.8603 -10.8264 -10.8264 -10.8098 -10.8098 -10.7650 -10.7650 -10.6874 -10.6874 -10.6464 -10.6464 -10.6097 -10.6097 -10.5840 -10.5840 -1.0867 -1.0867 -1.0527 -1.0527 -1.0015 -1.0015 -0.9172 -0.9172 -0.8838 -0.8838 -0.8161 -0.8161 -0.5685 -0.5685 -0.4985 -0.4985 -0.4697 -0.4697 -0.4617 -0.4617 -0.2037 -0.2037 -0.1910 -0.1910 -0.1533 -0.1533 -0.0941 -0.0941 -0.0062 -0.0062 0.0455 0.0455 0.0688 0.0688 0.0806 0.0806 0.2603 0.2603 0.2890 0.2890 0.3891 0.3891 0.4698 0.4698 0.5819 0.5819 0.6231 0.6231 0.6808 0.6808 0.8053 0.8053 0.8680 0.8680 0.9804 0.9804 1.0810 1.0810 1.2338 1.2338 1.4478 1.4478 1.4986 1.4986 1.5604 1.5604 1.5960 1.5960 1.7126 1.7126 1.7452 1.7452 1.8420 1.8420 1.8502 1.8502 1.8852 1.8852 1.9242 1.9242 2.1770 2.1770 2.2487 2.2487 2.2724 2.2724 2.3103 2.3103 2.4182 2.4182 2.4255 2.4255 2.5397 2.5397 2.5431 2.5431 5.2259 5.2259 5.2553 5.2553 5.4208 5.4208 5.5064 5.5064 5.6790 5.6790 5.6855 5.6855 5.7377 5.7377 5.7552 5.7552 5.8123 5.8123 5.8364 5.8364 5.9161 5.9161 5.9320 5.9320 7.5417 7.5417 7.5480 7.5480 8.1700 8.1700 8.2480 8.2480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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6.9561 7.5233 7.5233 7.5304 7.5304 8.1867 8.1867 8.2207 8.2207 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4932 ev ! total energy = -1018.94361436 Ry Harris-Foulkes estimate = -1018.94361436 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -567.49708873 Ry hartree contribution = 335.46748190 Ry xc contribution = -233.34152143 Ry ewald contribution = -553.57248609 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file NbCl3O.save init_run : 6.92s CPU 7.12s WALL ( 1 calls) electrons : 266.04s CPU 272.97s WALL ( 1 calls) Called by init_run: wfcinit : 6.12s CPU 6.18s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 226.62s CPU 230.75s WALL ( 15 calls) sum_band : 35.26s CPU 36.77s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.20s CPU 0.21s WALL ( 16 calls) newd : 3.80s CPU 5.10s WALL ( 16 calls) mix_rho : 0.17s CPU 0.18s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.49s WALL ( 372 calls) cegterg : 217.65s CPU 221.53s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.87s CPU 3.85s WALL ( 180 calls) addusdens : 1.61s CPU 2.81s WALL ( 15 calls) Called by *egterg: h_psi : 143.59s CPU 145.51s WALL ( 752 calls) s_psi : 19.06s CPU 19.04s WALL ( 752 calls) g_psi : 0.15s CPU 0.16s WALL ( 560 calls) cdiaghg : 38.10s CPU 38.21s WALL ( 740 calls) cegterg:over : 8.45s CPU 8.43s WALL ( 560 calls) cegterg:upda : 6.47s CPU 6.44s WALL ( 560 calls) cegterg:last : 2.67s CPU 2.67s WALL ( 180 calls) cdiaghg:chol : 1.88s CPU 1.99s WALL ( 740 calls) cdiaghg:inve : 1.66s CPU 1.59s WALL ( 740 calls) cdiaghg:para : 3.09s CPU 3.13s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 114.19s CPU 115.65s WALL ( 752 calls) h_psi:vnl : 29.11s CPU 29.55s WALL ( 752 calls) add_vuspsi : 15.16s CPU 15.54s WALL ( 752 calls) General routines calbec : 19.33s CPU 19.44s WALL ( 932 calls) fft : 0.56s CPU 0.58s WALL ( 480 calls) ffts : 0.09s CPU 0.09s WALL ( 124 calls) fftw : 130.47s CPU 132.12s WALL ( 417964 calls) interpolate : 0.24s CPU 0.25s WALL ( 124 calls) Parallel routines fft_scatter : 66.45s CPU 66.84s WALL ( 418568 calls) PWSCF : 4m42.04s CPU 4m51.72s WALL This run was terminated on: 8: 6:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=