Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 2:41 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 36 processors 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 21 6 2955 681 112 Max 58 22 7 2960 702 117 Sum 2077 787 241 106497 24881 4127 bravais-lattice index = 14 lattice parameter (alat) = 5.4953 a.u. unit-cell volume = 699.9718 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 5.495323 celldm(2)= 1.983150 celldm(3)= 2.126891 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 1.983150 0.000000 ) a(3) = ( 0.000000 0.000000 2.126891 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.504248 -0.000000 ) b(3) = ( 0.000000 0.000000 0.470170 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ge 4.00 72.64000 Ge( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 Sym. Ops., with inversion, found (note: 4 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 [1,0,0] 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1175424), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.2350849), wk = 0.0069444 k( 4) = ( 0.0000000 0.1260621 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1260621 0.1175424), wk = 0.0138889 k( 6) = ( 0.0000000 0.1260621 -0.2350849), wk = 0.0138889 k( 7) = ( 0.0000000 -0.2521242 0.0000000), wk = 0.0069444 k( 8) = ( 0.0000000 -0.2521242 0.1175424), wk = 0.0138889 k( 9) = ( 0.0000000 -0.2521242 -0.2350849), wk = 0.0069444 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.1111111 -0.0000000 0.1175424), wk = 0.0277778 k( 12) = ( 0.1111111 -0.0000000 -0.2350849), wk = 0.0138889 k( 13) = ( 0.1111111 0.1260621 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1111111 0.1260621 0.1175424), wk = 0.0277778 k( 15) = ( 0.1111111 0.1260621 -0.2350849), wk = 0.0277778 k( 16) = ( 0.1111111 -0.2521242 0.0000000), wk = 0.0138889 k( 17) = ( 0.1111111 -0.2521242 0.1175424), wk = 0.0277778 k( 18) = ( 0.1111111 -0.2521242 -0.2350849), wk = 0.0138889 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( 0.2222222 -0.0000000 0.1175424), wk = 0.0277778 k( 21) = ( 0.2222222 -0.0000000 -0.2350849), wk = 0.0138889 k( 22) = ( 0.2222222 0.1260621 -0.0000000), wk = 0.0277778 k( 23) = ( 0.2222222 0.1260621 0.1175424), wk = 0.0277778 k( 24) = ( 0.2222222 0.1260621 -0.2350849), wk = 0.0277778 k( 25) = ( 0.2222222 -0.2521242 0.0000000), wk = 0.0138889 k( 26) = ( 0.2222222 -0.2521242 0.1175424), wk = 0.0277778 k( 27) = ( 0.2222222 -0.2521242 -0.2350849), wk = 0.0138889 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 29) = ( 0.3333333 -0.0000000 0.1175424), wk = 0.0277778 k( 30) = ( 0.3333333 -0.0000000 -0.2350849), wk = 0.0138889 k( 31) = ( 0.3333333 0.1260621 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.1260621 0.1175424), wk = 0.0277778 k( 33) = ( 0.3333333 0.1260621 -0.2350849), wk = 0.0277778 k( 34) = ( 0.3333333 -0.2521242 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.2521242 0.1175424), wk = 0.0277778 k( 36) = ( 0.3333333 -0.2521242 -0.2350849), wk = 0.0138889 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0138889 k( 38) = ( 0.4444444 -0.0000000 0.1175424), wk = 0.0277778 k( 39) = ( 0.4444444 -0.0000000 -0.2350849), wk = 0.0138889 k( 40) = ( 0.4444444 0.1260621 -0.0000000), wk = 0.0277778 k( 41) = ( 0.4444444 0.1260621 0.1175424), wk = 0.0277778 k( 42) = ( 0.4444444 0.1260621 -0.2350849), wk = 0.0277778 k( 43) = ( 0.4444444 -0.2521242 -0.0000000), wk = 0.0138889 k( 44) = ( 0.4444444 -0.2521242 0.1175424), wk = 0.0277778 k( 45) = ( 0.4444444 -0.2521242 -0.2350849), wk = 0.0138889 k( 46) = ( 0.0000000 0.1260621 -0.1175424), wk = 0.0138889 k( 47) = ( -0.1111111 0.1260621 -0.1175424), wk = 0.0277778 k( 48) = ( -0.2222222 0.1260621 -0.1175424), wk = 0.0277778 k( 49) = ( -0.3333333 0.1260621 -0.1175424), wk = 0.0277778 k( 50) = ( -0.4444444 0.1260621 -0.1175424), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 10) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.1111111 -0.0000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.1111111 -0.0000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1111111 0.2500000 0.0000000), wk = 0.0277778 k( 14) = ( 0.1111111 0.2500000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1111111 0.2500000 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1111111 -0.5000000 0.0000000), wk = 0.0138889 k( 17) = ( 0.1111111 -0.5000000 0.2500000), wk = 0.0277778 k( 18) = ( 0.1111111 -0.5000000 -0.5000000), wk = 0.0138889 k( 19) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( 0.2222222 -0.0000000 0.2500000), wk = 0.0277778 k( 21) = ( 0.2222222 -0.0000000 -0.5000000), wk = 0.0138889 k( 22) = ( 0.2222222 0.2500000 0.0000000), wk = 0.0277778 k( 23) = ( 0.2222222 0.2500000 0.2500000), wk = 0.0277778 k( 24) = ( 0.2222222 0.2500000 -0.5000000), wk = 0.0277778 k( 25) = ( 0.2222222 -0.5000000 0.0000000), wk = 0.0138889 k( 26) = ( 0.2222222 -0.5000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.2222222 -0.5000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0138889 k( 29) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0277778 k( 30) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0277778 k( 34) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 37) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0138889 k( 38) = ( 0.4444444 -0.0000000 0.2500000), wk = 0.0277778 k( 39) = ( 0.4444444 -0.0000000 -0.5000000), wk = 0.0138889 k( 40) = ( 0.4444444 0.2500000 -0.0000000), wk = 0.0277778 k( 41) = ( 0.4444444 0.2500000 0.2500000), wk = 0.0277778 k( 42) = ( 0.4444444 0.2500000 -0.5000000), wk = 0.0277778 k( 43) = ( 0.4444444 -0.5000000 -0.0000000), wk = 0.0138889 k( 44) = ( 0.4444444 -0.5000000 0.2500000), wk = 0.0277778 k( 45) = ( 0.4444444 -0.5000000 -0.5000000), wk = 0.0138889 k( 46) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0138889 k( 47) = ( -0.1111111 0.2500000 -0.2500000), wk = 0.0277778 k( 48) = ( -0.2222222 0.2500000 -0.2500000), wk = 0.0277778 k( 49) = ( -0.3333333 0.2500000 -0.2500000), wk = 0.0277778 k( 50) = ( -0.4444444 0.2500000 -0.2500000), wk = 0.0277778 Dense grid: 106497 G-vectors FFT dimensions: ( 40, 75, 80) Smooth grid: 24881 G-vectors FFT dimensions: ( 24, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 188, 44) NL pseudopotentials 0.18 Mb ( 94, 124) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2957) G-vector shells 0.01 Mb ( 1452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 188, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 1.10 Mb ( 9000, 8) Initial potential from superposition of free atoms starting charge 35.99685, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 26.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 6.3 secs total energy = -177.40198765 Ry Harris-Foulkes estimate = -177.68954253 Ry estimated scf accuracy < 0.41066468 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 10.9 secs total energy = -177.41911068 Ry Harris-Foulkes estimate = -177.94812866 Ry estimated scf accuracy < 1.32418884 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.2 total cpu time spent up to now is 14.5 secs total energy = -177.63178896 Ry Harris-Foulkes estimate = -177.63270088 Ry estimated scf accuracy < 0.00384438 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 5.2 total cpu time spent up to now is 20.5 secs total energy = -177.63594456 Ry Harris-Foulkes estimate = -177.63658761 Ry estimated scf accuracy < 0.00175609 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 1.7 total cpu time spent up to now is 23.3 secs total energy = -177.63614872 Ry Harris-Foulkes estimate = -177.63617005 Ry estimated scf accuracy < 0.00004433 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 4.0 total cpu time spent up to now is 28.5 secs total energy = -177.63617792 Ry Harris-Foulkes estimate = -177.63620999 Ry estimated scf accuracy < 0.00014666 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.3 total cpu time spent up to now is 31.8 secs total energy = -177.63618109 Ry Harris-Foulkes estimate = -177.63619430 Ry estimated scf accuracy < 0.00004513 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.2 total cpu time spent up to now is 34.5 secs total energy = -177.63618508 Ry Harris-Foulkes estimate = -177.63618563 Ry estimated scf accuracy < 0.00000232 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.5 total cpu time spent up to now is 39.0 secs total energy = -177.63618616 Ry Harris-Foulkes estimate = -177.63618621 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 2.1 total cpu time spent up to now is 42.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3115 PWs) bands (ev): -2.0106 -2.0106 0.2133 0.2133 1.9973 1.9973 2.2393 2.2393 3.5486 3.5486 4.4920 4.4920 4.6775 4.6775 5.8807 5.8807 5.9837 5.9837 6.7477 6.7477 7.1445 7.1445 7.3488 7.3488 7.6617 7.6617 8.1009 8.1009 8.3158 8.3158 8.4431 8.4431 8.5165 8.5165 8.6654 8.6654 12.2969 12.2969 15.1668 15.1668 15.9167 15.9167 16.3128 16.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1175 ( 3100 PWs) bands (ev): -1.7707 -1.7707 -0.2207 -0.2207 1.9331 1.9331 2.0830 2.0830 3.8149 3.8149 4.6249 4.6249 5.0055 5.0055 5.6972 5.6972 6.1550 6.1550 6.4028 6.4028 6.8882 6.8882 7.2834 7.2834 7.6501 7.6501 7.7246 7.7246 8.2740 8.2740 8.3707 8.3707 8.8165 8.8165 10.2385 10.2385 12.5989 12.5989 13.8413 13.8413 15.3747 15.3747 15.4665 15.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2351 ( 3120 PWs) bands (ev): -1.0974 -1.0974 -1.0973 -1.0973 1.9884 1.9884 1.9884 1.9884 4.2468 4.2468 4.2469 4.2469 5.2950 5.2950 5.2952 5.2952 6.4050 6.4050 6.4052 6.4052 7.0518 7.0518 7.0519 7.0519 7.6858 7.6858 7.6860 7.6860 8.3567 8.3567 8.3568 8.3568 9.8305 9.8305 9.8305 9.8305 13.5530 13.5530 13.5531 13.5531 14.3912 14.3912 14.3912 14.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.0000 ( 3112 PWs) bands (ev): -1.7094 -1.7094 0.1955 0.1955 1.0551 1.0551 1.9292 1.9292 4.3237 4.3237 4.5619 4.5619 4.8376 4.8376 5.9075 5.9075 6.1367 6.1367 6.3566 6.3566 6.8477 6.8477 7.4934 7.4934 7.6460 7.6460 7.9540 7.9540 8.2660 8.2660 8.4352 8.4352 8.8115 8.8115 9.8104 9.8104 12.9282 12.9282 14.3320 14.3320 15.6177 15.6177 16.1908 16.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261 0.1175 ( 3116 PWs) bands (ev): -1.4735 -1.4735 -0.0112 -0.0112 0.8733 0.8733 1.7138 1.7138 4.3538 4.3538 4.5476 4.5476 5.1103 5.1103 5.6767 5.6767 6.0468 6.0468 6.6553 6.6553 7.0481 7.0481 7.4976 7.4976 7.7147 7.7147 8.2510 8.2510 8.3213 8.3213 8.6284 8.6284 8.8633 8.8633 9.5813 9.5813 13.3018 13.3018 13.9430 13.9430 14.4637 14.4637 15.8891 15.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.2351 ( 3126 PWs) bands (ev): -0.8144 -0.8144 -0.8144 -0.8144 1.2139 1.2139 1.2139 1.2139 4.3845 4.3845 4.3845 4.3845 5.4457 5.4457 5.4457 5.4457 6.3968 6.3968 6.3969 6.3969 7.4577 7.4577 7.4578 7.4578 8.1172 8.1172 8.1172 8.1172 8.4724 8.4724 8.4725 8.4725 9.4612 9.4612 9.4612 9.4612 12.7204 12.7204 12.7205 12.7205 15.6962 15.6963 15.6964 15.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2521 0.0000 ( 3126 PWs) bands (ev): -0.8405 -0.8405 -0.8404 -0.8404 1.3112 1.3112 1.3112 1.3112 4.3785 4.3785 4.3785 4.3785 5.4412 5.4412 5.4414 5.4414 6.4061 6.4061 6.4063 6.4063 7.3006 7.3006 7.3007 7.3007 7.7331 7.7331 7.7332 7.7332 8.4255 8.4255 8.4257 8.4257 9.6169 9.6169 9.6169 9.6169 14.4783 14.4783 14.4783 14.4783 14.8974 14.8974 14.8975 14.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2521 0.1175 ( 3114 PWs) bands (ev): -0.6216 -0.6216 -0.6216 -0.6216 0.8620 0.8620 0.8621 0.8621 4.3995 4.3995 4.3995 4.3995 5.4960 5.4960 5.4961 5.4961 6.4943 6.4943 6.4943 6.4943 7.4553 7.4553 7.4554 7.4554 8.1136 8.1136 8.1136 8.1136 8.4969 8.4969 8.4970 8.4970 9.4768 9.4768 9.4769 9.4769 13.1239 13.1239 13.1239 13.1239 15.8064 15.8064 15.8064 15.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2521-0.2351 ( 3100 PWs) bands (ev): -0.1406 -0.1406 -0.1406 -0.1406 0.1839 0.1839 0.1839 0.1839 4.3959 4.3959 4.3959 4.3959 5.5167 5.5167 5.5168 5.5168 6.7083 6.7083 6.7084 6.7084 7.4945 7.4945 7.4947 7.4947 8.3972 8.3972 8.3973 8.3973 8.4243 8.4243 8.4244 8.4244 9.9834 9.9834 9.9834 9.9834 11.8795 11.8795 11.8796 11.8796 15.2540 15.2540 15.2540 15.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 3097 PWs) bands (ev): -1.7841 -1.7841 0.4161 0.4161 2.1004 2.1004 2.3477 2.3477 3.8839 3.8839 4.6343 4.6343 4.9464 4.9464 5.9169 5.9169 6.0123 6.0123 6.4754 6.4754 6.7437 6.7437 7.3321 7.3321 7.8162 7.8162 8.0697 8.0697 8.2751 8.2751 8.5047 8.5047 8.6349 8.6349 9.1344 9.1344 12.2754 12.2754 13.5170 13.5170 15.3641 15.3641 16.1887 16.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1175 ( 3108 PWs) bands (ev): -1.5450 -1.5450 -0.0069 -0.0069 2.0536 2.0536 2.1878 2.1878 4.1032 4.1032 4.9186 4.9186 5.1447 5.1447 5.7022 5.7022 6.0351 6.0351 6.4226 6.4226 6.7364 6.7364 7.1741 7.1741 7.7402 7.7402 7.8549 7.8549 8.0644 8.0644 8.2311 8.2311 9.0239 9.0239 10.6004 10.6004 12.6208 12.6208 13.7871 13.7871 13.9739 13.9739 15.0029 15.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.2351 ( 3120 PWs) bands (ev): -0.8753 -0.8753 -0.8741 -0.8741 2.0951 2.0951 2.1091 2.1091 4.5132 4.5132 4.5516 4.5516 5.3377 5.3377 5.3782 5.3782 6.2797 6.2797 6.3354 6.3354 7.0089 7.0089 7.0668 7.0668 7.7634 7.7634 7.7763 7.7763 8.0945 8.0945 8.1404 8.1404 10.0641 10.0641 10.1384 10.1384 13.6322 13.6322 13.6384 13.6384 14.2972 14.2972 14.4232 14.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1261-0.0000 ( 3114 PWs) bands (ev): -1.4889 -1.4889 0.3578 0.3578 1.2859 1.2859 2.0726 2.0726 4.5394 4.5394 4.8211 4.8211 4.9730 4.9730 5.9167 5.9167 6.1059 6.1059 6.2803 6.2803 6.8218 6.8218 7.2763 7.2763 7.5358 7.5358 7.9370 7.9370 8.1941 8.1941 8.3768 8.3768 9.1026 9.1026 10.2055 10.2055 12.9402 12.9402 13.9585 13.9585 14.4805 14.4805 15.5599 15.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1261 0.1175 ( 3112 PWs) bands (ev): -1.2540 -1.2540 0.1773 0.1773 1.0745 1.0745 1.8659 1.8659 4.5783 4.5783 4.7957 4.7957 5.2117 5.2117 5.7293 5.7293 6.0670 6.0670 6.6279 6.6279 6.7991 6.7991 7.1375 7.1375 7.7977 7.7977 7.9923 7.9923 8.2102 8.2102 8.7527 8.7527 9.4190 9.4190 9.8602 9.8602 13.3676 13.3676 13.9851 13.9851 14.2828 14.2828 14.5941 14.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1261-0.2351 ( 3124 PWs) bands (ev): -0.6006 -0.6006 -0.5991 -0.5991 1.3785 1.3785 1.3857 1.3857 4.6063 4.6063 4.6186 4.6186 5.5198 5.5198 5.5325 5.5325 6.4022 6.4022 6.4173 6.4173 7.0333 7.0333 7.0578 7.0578 7.9231 7.9231 7.9780 7.9780 8.6874 8.6874 8.7421 8.7421 9.7988 9.7988 9.8782 9.8782 12.8231 12.8231 12.8640 12.8640 14.7322 14.7322 14.7624 14.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2521 0.0000 ( 3104 PWs) bands (ev): -0.6438 -0.6438 -0.6413 -0.6413 1.4971 1.4971 1.5283 1.5283 4.5919 4.5919 4.5952 4.5952 5.5319 5.5319 5.6078 5.6078 6.2255 6.2255 6.3767 6.3767 6.9843 6.9843 7.2208 7.2208 7.7021 7.7021 7.7679 7.7679 8.2878 8.2878 8.3289 8.3289 10.0043 10.0043 10.0267 10.0267 14.4979 14.4979 14.5386 14.5386 14.7557 14.7557 14.7802 14.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2521 0.1175 ( 3100 PWs) bands (ev): -0.4289 -0.4289 -0.4250 -0.4250 1.0602 1.0602 1.0812 1.0812 4.6075 4.6075 4.6096 4.6096 5.5843 5.5843 5.6264 5.6264 6.3909 6.3909 6.5467 6.5467 6.9419 6.9419 7.1345 7.1345 7.9093 7.9093 7.9602 7.9602 8.6519 8.6519 8.7844 8.7844 9.8974 9.8974 9.9207 9.9207 13.1997 13.1997 13.2208 13.2208 15.1024 15.1024 15.1052 15.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.2521-0.2351 ( 3120 PWs) bands (ev): 0.0225 0.0225 0.0225 0.0225 0.4267 0.4267 0.4268 0.4268 4.5996 4.5996 4.5996 4.5996 5.6228 5.6228 5.6229 5.6229 6.6960 6.6960 6.6961 6.6961 7.0101 7.0101 7.0102 7.0102 7.9430 7.9430 7.9431 7.9431 9.0368 9.0368 9.0368 9.0368 10.4868 10.4868 10.4868 10.4868 11.9036 11.9036 11.9036 11.9036 15.2052 15.2053 15.2053 15.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 3097 PWs) bands (ev): -1.1183 -1.1183 0.9985 0.9985 2.3586 2.3586 2.6237 2.6237 4.8065 4.8065 5.0249 5.0249 5.4462 5.4462 5.7590 5.7590 5.9820 5.9820 6.3562 6.3562 6.6563 6.6563 7.0404 7.0404 7.5625 7.5625 7.9165 7.9165 8.4233 8.4233 8.5932 8.5932 9.2860 9.2860 9.9041 9.9041 11.1209 11.1209 12.4272 12.4272 12.9768 12.9768 14.8216 14.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1175 ( 3101 PWs) bands (ev): -0.8819 -0.8819 0.6142 0.6142 2.3497 2.3497 2.4580 2.4580 4.7926 4.7926 5.3294 5.3294 5.5145 5.5145 5.8509 5.8509 6.0276 6.0276 6.5004 6.5004 6.6225 6.6225 7.0439 7.0439 7.3736 7.3736 7.6545 7.6545 8.0775 8.0775 8.4151 8.4151 9.4691 9.4691 11.2303 11.2303 11.4071 11.4071 12.6962 12.6962 12.9743 12.9743 14.2249 14.2249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.2351 ( 3110 PWs) bands (ev): -0.2242 -0.2242 -0.2207 -0.2207 2.3722 2.3722 2.4052 2.4052 5.0020 5.0020 5.1439 5.1439 5.5451 5.5451 5.7280 5.7280 6.2251 6.2251 6.3333 6.3333 6.9413 6.9413 7.0338 7.0338 7.2798 7.2798 7.4970 7.4970 8.2138 8.2138 8.2678 8.2678 10.5212 10.5212 10.5887 10.5887 12.0662 12.0662 12.1074 12.1074 14.1318 14.1318 14.1812 14.1812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1261-0.0000 ( 3107 PWs) bands (ev): -0.8459 -0.8459 0.8112 0.8112 1.9347 1.9347 2.4520 2.4520 4.9923 4.9923 5.2013 5.2013 5.4206 5.4206 5.7646 5.7646 6.1586 6.1586 6.3231 6.3231 6.8155 6.8155 7.0871 7.0871 7.4849 7.4849 7.7939 7.7939 8.0918 8.0918 8.3207 8.3207 9.5487 9.5487 10.5931 10.5931 11.6212 11.6212 13.3019 13.3019 13.5169 13.5169 13.7910 13.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1261 0.1175 ( 3107 PWs) bands (ev): -0.6149 -0.6149 0.7034 0.7034 1.6449 1.6449 2.2760 2.2760 5.0330 5.0330 5.2017 5.2017 5.5236 5.5236 5.7684 5.7684 6.1830 6.1830 6.4752 6.4752 6.6681 6.6681 7.0175 7.0175 7.3761 7.3761 7.6851 7.6851 8.3040 8.3040 8.9803 8.9803 10.0026 10.0026 10.3281 10.3281 11.8787 11.8787 13.1394 13.1394 13.5473 13.5473 13.8808 13.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1261-0.2351 ( 3114 PWs) bands (ev): 0.0180 0.0180 0.0221 0.0221 1.8338 1.8338 1.8528 1.8528 5.0679 5.0679 5.1149 5.1149 5.6262 5.6262 5.6562 5.6562 6.3864 6.3864 6.4515 6.4515 6.7301 6.7301 6.9005 6.9005 7.3613 7.3613 7.5026 7.5026 9.0840 9.0840 9.0990 9.0990 10.4085 10.4085 10.4513 10.4513 12.4418 12.4418 12.4895 12.4895 13.1472 13.1472 13.1773 13.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2521 0.0000 ( 3088 PWs) bands (ev): -0.0853 -0.0853 -0.0797 -0.0797 2.0565 2.0565 2.1201 2.1201 5.0717 5.0717 5.0762 5.0762 5.6276 5.6276 5.6966 5.6966 6.1528 6.1528 6.3181 6.3181 6.8584 6.8584 7.0895 7.0895 7.6387 7.6387 7.6767 7.6767 8.1938 8.1938 8.2252 8.2252 10.2579 10.2579 10.2988 10.2988 12.9414 12.9414 12.9539 12.9539 13.8160 13.8160 13.8499 13.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2521 0.1175 ( 3118 PWs) bands (ev): 0.1164 0.1164 0.1245 0.1245 1.6547 1.6547 1.6977 1.6977 5.0847 5.0847 5.0872 5.0872 5.6400 5.6400 5.6726 5.6726 6.2687 6.2687 6.3899 6.3899 6.8370 6.8370 6.9405 6.9405 7.4719 7.4719 7.5933 7.5933 9.0644 9.0644 9.1386 9.1386 10.2494 10.2494 10.2499 10.2499 12.6481 12.6481 12.6939 12.6939 13.6764 13.6764 13.6967 13.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2521-0.2351 ( 3124 PWs) bands (ev): 0.4881 0.4881 0.4881 0.4881 1.1259 1.1259 1.1260 1.1260 5.0748 5.0748 5.0749 5.0749 5.6582 5.6582 5.6583 5.6583 6.4074 6.4074 6.4074 6.4074 6.9129 6.9129 6.9130 6.9130 7.4407 7.4407 7.4408 7.4408 9.7785 9.7785 9.7786 9.7786 10.8569 10.8569 10.8569 10.8569 11.8172 11.8172 11.8173 11.8173 13.4961 13.4962 13.4962 13.4962 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3081 PWs) bands (ev): -0.0564 -0.0564 1.8473 1.8473 2.6391 2.6391 2.8898 2.8898 5.2042 5.2042 5.3771 5.3771 5.4023 5.4023 6.0145 6.0145 6.0682 6.0682 6.3064 6.3064 7.0458 7.0458 7.1154 7.1154 7.3994 7.3994 7.8186 7.8186 8.4667 8.4667 8.7865 8.7865 9.8210 9.8210 10.0950 10.0950 10.2129 10.2129 11.3895 11.3895 12.4747 12.4747 13.1443 13.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1175 ( 3101 PWs) bands (ev): 0.1741 0.1741 1.5687 1.5687 2.6445 2.6445 2.7335 2.7335 4.9099 4.9099 5.3561 5.3561 5.7376 5.7376 6.1194 6.1194 6.2190 6.2190 6.3581 6.3581 6.6873 6.6873 7.1696 7.1696 7.4348 7.4348 7.7180 7.7180 8.3370 8.3370 8.6951 8.6951 9.8323 9.8323 10.2643 10.2643 11.0928 11.0928 11.2886 11.2886 12.9608 12.9608 13.3533 13.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2351 ( 3092 PWs) bands (ev): 0.8052 0.8052 0.8139 0.8139 2.6529 2.6529 2.7018 2.7018 5.0947 5.0947 5.1257 5.1257 5.6890 5.6890 5.8425 5.8425 6.4210 6.4210 6.5594 6.5594 6.8594 6.8594 6.8688 6.8688 7.4382 7.4382 7.5807 7.5807 8.4510 8.4510 8.5568 8.5568 10.5024 10.5024 10.5601 10.5601 11.2224 11.2224 11.3151 11.3151 12.8667 12.8667 12.9267 12.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1261-0.0000 ( 3097 PWs) bands (ev): 0.1532 0.1532 1.4147 1.4147 2.8290 2.8290 2.9394 2.9394 5.0767 5.0767 5.3036 5.3036 5.5616 5.5616 5.9146 5.9146 6.0321 6.0321 6.4902 6.4902 6.9641 6.9641 7.0808 7.0808 7.4705 7.4705 7.9490 7.9490 8.2659 8.2659 8.6121 8.6121 9.2835 9.2835 9.6198 9.6198 10.9965 10.9965 11.8617 11.8617 13.1958 13.1958 13.3430 13.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1261 0.1175 ( 3103 PWs) bands (ev): 0.3742 0.3742 1.4131 1.4131 2.4614 2.4614 2.8151 2.8151 5.0605 5.0605 5.2358 5.2358 5.5566 5.5566 5.9198 5.9198 6.2884 6.2884 6.4355 6.4355 6.8426 6.8426 7.0659 7.0659 7.2836 7.2836 7.6003 7.6003 8.4693 8.4693 9.0659 9.0659 9.6295 9.6295 10.3577 10.3577 11.0187 11.0187 11.8285 11.8285 12.6574 12.6574 13.2499 13.2499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1261-0.2351 ( 3102 PWs) bands (ev): 0.9506 0.9506 0.9592 0.9592 2.4403 2.4403 2.4757 2.4757 5.1558 5.1558 5.1637 5.1637 5.6590 5.6590 5.7071 5.7071 6.2990 6.2990 6.3610 6.3610 6.9402 6.9402 6.9791 6.9791 7.3294 7.3294 7.3485 7.3485 8.8932 8.8932 8.9386 8.9386 10.7057 10.7057 10.7450 10.7450 11.3330 11.3330 11.5169 11.5169 12.4011 12.4011 12.5065 12.5065 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 0.9633 0.9633 0.5931 0.5931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2521-0.0000 ( 3098 PWs) bands (ev): 0.7089 0.7089 0.7177 0.7177 2.8971 2.8971 2.9957 2.9957 5.1241 5.1241 5.2017 5.2017 5.6792 5.6792 5.7664 5.7664 6.3234 6.3234 6.5517 6.5517 6.7451 6.7451 7.0299 7.0299 7.5554 7.5554 7.5911 7.5911 8.1989 8.1989 8.4745 8.4745 9.2953 9.2953 9.3335 9.3335 12.0594 12.0594 12.1186 12.1186 13.2044 13.2044 13.2542 13.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2521 0.1175 ( 3106 PWs) bands (ev): 0.8831 0.8831 0.8941 0.8941 2.5772 2.5772 2.6443 2.6443 5.1378 5.1378 5.1810 5.1810 5.6042 5.6042 5.6318 5.6318 6.3014 6.3014 6.4474 6.4474 6.9409 6.9409 6.9628 6.9628 7.2831 7.2831 7.5040 7.5040 9.0078 9.0078 9.0481 9.0481 9.6311 9.6311 9.6408 9.6408 11.6562 11.6562 11.6735 11.6735 13.4081 13.4081 13.4298 13.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2521-0.2351 ( 3120 PWs) bands (ev): 1.1507 1.1507 1.1507 1.1507 2.1990 2.1990 2.1991 2.1991 5.1577 5.1577 5.1578 5.1578 5.5037 5.5037 5.5037 5.5037 6.4711 6.4711 6.4712 6.4712 6.9012 6.9012 6.9012 6.9012 7.3189 7.3189 7.3190 7.3190 9.2359 9.2359 9.2359 9.2359 10.8342 10.8342 10.8342 10.8342 11.0144 11.0144 11.0145 11.0145 12.9596 12.9596 12.9596 12.9596 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 0.0021 0.0021 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 3090 PWs) bands (ev): 1.2883 1.2883 2.3380 2.3380 2.8305 2.8305 2.9413 2.9413 4.5613 4.5613 5.1000 5.1000 5.3098 5.3098 5.6150 5.6150 6.4642 6.4642 6.8164 6.8164 7.2933 7.2933 7.4245 7.4245 7.6647 7.6647 8.0723 8.0723 9.0453 9.0453 9.0964 9.0964 9.2938 9.2938 9.5261 9.5261 10.2157 10.2157 11.0305 11.0305 12.5886 12.5886 12.9802 12.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1175 ( 3078 PWs) bands (ev): 1.5051 1.5051 2.4422 2.4422 2.7527 2.7527 2.8331 2.8331 4.2702 4.2702 4.8455 4.8455 5.4927 5.4927 5.6987 5.6987 6.2626 6.2626 6.4782 6.4782 6.8648 6.8648 7.2005 7.2005 8.2230 8.2230 8.6899 8.6899 8.9294 8.9294 9.1776 9.1776 9.6198 9.6198 10.0275 10.0275 10.2883 10.2883 10.7607 10.7607 12.2830 12.2830 12.9181 12.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3144 0.3144 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.2351 ( 3080 PWs) bands (ev): 2.0581 2.0581 2.0785 2.0785 2.7458 2.7458 2.7692 2.7692 4.2766 4.2766 4.4466 4.4466 5.3366 5.3366 5.4871 5.4871 6.3967 6.3967 6.4725 6.4725 7.1219 7.1219 7.1999 7.1999 8.0760 8.0760 8.3678 8.3678 8.8244 8.8244 9.1055 9.1055 10.2302 10.2302 10.2719 10.2719 11.5238 11.5238 11.5361 11.5361 11.5718 11.5718 11.6561 11.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1261-0.0000 ( 3080 PWs) bands (ev): 1.2846 1.2846 1.7898 1.7898 3.2255 3.2255 3.6601 3.6601 4.7330 4.7330 5.1076 5.1076 5.4360 5.4360 5.6630 5.6630 6.1525 6.1525 6.6797 6.6797 6.7791 6.7791 6.9876 6.9876 7.6445 7.6445 8.0005 8.0005 8.2768 8.2768 8.5890 8.5890 9.5038 9.5038 9.8028 9.8028 10.8095 10.8095 10.9803 10.9803 12.8628 12.8628 13.1875 13.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1261 0.1175 ( 3093 PWs) bands (ev): 1.4694 1.4694 1.8994 1.8994 3.0516 3.0516 3.5610 3.5610 4.5406 4.5406 4.9539 4.9539 5.3649 5.3649 5.6662 5.6662 6.1394 6.1394 6.3121 6.3121 6.8014 6.8014 7.1136 7.1136 7.4851 7.4851 8.0921 8.0921 8.2696 8.2696 9.0215 9.0215 9.8643 9.8643 10.1724 10.1724 10.7470 10.7470 11.1790 11.1790 12.7294 12.7294 13.0621 13.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5570 0.5570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1261-0.2351 ( 3086 PWs) bands (ev): 1.8546 1.8546 1.8616 1.8616 3.0777 3.0777 3.0926 3.0926 4.5769 4.5769 4.6958 4.6958 5.4616 5.4616 5.5179 5.5179 5.9994 5.9994 6.1141 6.1141 7.0321 7.0321 7.1000 7.1000 7.7943 7.7943 7.8992 7.8992 8.4387 8.4387 8.4965 8.4965 10.4313 10.4313 10.5384 10.5384 11.3075 11.3075 11.3497 11.3497 12.7064 12.7064 12.7981 12.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2521-0.0000 ( 3106 PWs) bands (ev): 1.3924 1.3924 1.4008 1.4008 3.8818 3.8818 4.0112 4.0112 4.9855 4.9855 5.0393 5.0393 5.4745 5.4745 5.5731 5.5731 6.0141 6.0141 6.0968 6.0968 6.8952 6.8952 6.9396 6.9396 7.1936 7.1936 7.2515 7.2515 8.5366 8.5366 8.5656 8.5656 9.0731 9.0731 9.5213 9.5213 11.1242 11.1242 11.2230 11.2230 13.1015 13.1015 13.1883 13.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2521 0.1175 ( 3106 PWs) bands (ev): 1.5327 1.5327 1.5422 1.5422 3.6673 3.6673 3.7600 3.7600 4.9231 4.9231 4.9506 4.9506 5.4435 5.4435 5.5167 5.5167 5.9052 5.9052 5.9387 5.9387 6.8197 6.8197 7.0167 7.0167 7.3870 7.3870 7.5484 7.5484 8.0459 8.0459 8.2263 8.2263 10.0679 10.0679 10.0744 10.0744 11.2233 11.2233 11.3275 11.3275 13.3401 13.3401 13.4478 13.4478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2521-0.2351 ( 3088 PWs) bands (ev): 1.7160 1.7160 1.7160 1.7160 3.4311 3.4311 3.4311 3.4311 4.8995 4.8995 4.8996 4.8996 5.2203 5.2203 5.2204 5.2204 6.3488 6.3488 6.3488 6.3488 6.6102 6.6102 6.6103 6.6103 7.5525 7.5525 7.5526 7.5526 8.0162 8.0162 8.0163 8.0163 10.5532 10.5532 10.5534 10.5534 11.6233 11.6233 11.6233 11.6233 13.5030 13.5030 13.5030 13.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1261-0.1175 ( 3116 PWs) bands (ev): -1.4735 -1.4735 -0.0112 -0.0112 0.8733 0.8733 1.7138 1.7138 4.3539 4.3539 4.5475 4.5475 5.1103 5.1103 5.6767 5.6767 6.0468 6.0468 6.6553 6.6553 7.0480 7.0480 7.4977 7.4977 7.7146 7.7146 8.2510 8.2510 8.3214 8.3214 8.6285 8.6285 8.8632 8.8632 9.5813 9.5813 13.3018 13.3018 13.9430 13.9430 14.4637 14.4637 15.8877 15.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.1261-0.1175 ( 3112 PWs) bands (ev): -1.2540 -1.2540 0.1773 0.1773 1.0745 1.0745 1.8659 1.8659 4.5783 4.5783 4.7956 4.7956 5.2116 5.2116 5.7293 5.7293 6.0671 6.0671 6.6279 6.6279 6.7991 6.7991 7.1376 7.1376 7.7977 7.7977 7.9922 7.9922 8.2102 8.2102 8.7527 8.7527 9.4190 9.4190 9.8602 9.8602 13.3676 13.3676 13.9851 13.9851 14.2828 14.2828 14.5942 14.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.1261-0.1175 ( 3107 PWs) bands (ev): -0.6149 -0.6149 0.7034 0.7034 1.6449 1.6449 2.2760 2.2760 5.0330 5.0330 5.2017 5.2017 5.5236 5.5236 5.7684 5.7684 6.1831 6.1831 6.4752 6.4752 6.6681 6.6681 7.0175 7.0175 7.3761 7.3761 7.6851 7.6851 8.3040 8.3040 8.9803 8.9803 10.0026 10.0026 10.3281 10.3281 11.8787 11.8787 13.1394 13.1394 13.5473 13.5473 13.8808 13.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1261-0.1175 ( 3103 PWs) bands (ev): 0.3742 0.3742 1.4131 1.4131 2.4614 2.4614 2.8152 2.8152 5.0604 5.0604 5.2358 5.2358 5.5567 5.5567 5.9198 5.9198 6.2883 6.2883 6.4355 6.4355 6.8426 6.8426 7.0660 7.0660 7.2835 7.2835 7.6003 7.6003 8.4693 8.4693 9.0660 9.0660 9.6295 9.6295 10.3577 10.3577 11.0187 11.0187 11.8285 11.8285 12.6574 12.6574 13.2499 13.2499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.1261-0.1175 ( 3093 PWs) bands (ev): 1.4694 1.4694 1.8994 1.8994 3.0516 3.0516 3.5610 3.5610 4.5406 4.5406 4.9539 4.9539 5.3649 5.3649 5.6662 5.6662 6.1394 6.1394 6.3120 6.3120 6.8014 6.8014 7.1137 7.1137 7.4850 7.4850 8.0921 8.0921 8.2696 8.2696 9.0215 9.0215 9.8643 9.8643 10.1724 10.1724 10.7470 10.7470 11.1790 11.1790 12.7294 12.7294 13.0621 13.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5571 0.5571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7501 ev ! total energy = -177.63618619 Ry Harris-Foulkes estimate = -177.63618619 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.01353280 Ry hartree contribution = 24.81553302 Ry xc contribution = -74.13354677 Ry ewald contribution = -136.33154329 Ry smearing contrib. (-TS) = -0.00016195 Ry convergence has been achieved in 10 iterations Writing output data file Ge2Pt.save init_run : 1.52s CPU 1.65s WALL ( 1 calls) electrons : 38.50s CPU 39.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 1.35s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 32.42s CPU 33.12s WALL ( 10 calls) sum_band : 5.39s CPU 5.50s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.62s CPU 0.66s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1050 calls) cegterg : 31.30s CPU 31.73s WALL ( 500 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.18s WALL ( 500 calls) addusdens : 0.47s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 19.98s CPU 20.45s WALL ( 1935 calls) s_psi : 1.08s CPU 1.13s WALL ( 1935 calls) g_psi : 0.07s CPU 0.05s WALL ( 1385 calls) cdiaghg : 8.34s CPU 8.37s WALL ( 1885 calls) cegterg:over : 0.94s CPU 0.96s WALL ( 1385 calls) cegterg:upda : 0.74s CPU 0.73s WALL ( 1385 calls) cegterg:last : 0.40s CPU 0.36s WALL ( 549 calls) cdiaghg:chol : 0.51s CPU 0.50s WALL ( 1885 calls) cdiaghg:inve : 0.22s CPU 0.23s WALL ( 1885 calls) cdiaghg:para : 0.53s CPU 0.51s WALL ( 3770 calls) Called by h_psi: h_psi:vloc : 16.95s CPU 17.50s WALL ( 1935 calls) h_psi:vnl : 2.96s CPU 2.89s WALL ( 1935 calls) add_vuspsi : 1.41s CPU 1.39s WALL ( 1935 calls) General routines calbec : 1.92s CPU 1.88s WALL ( 2435 calls) fft : 0.12s CPU 0.12s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 17.89s CPU 18.45s WALL ( 310976 calls) interpolate : 0.06s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 7.88s CPU 8.17s WALL ( 311385 calls) PWSCF : 42.96s CPU 45.38s WALL This run was terminated on: 19: 3:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=