Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 114 49 14 5326 1517 234 Max 115 50 15 5329 1532 238 Sum 4117 1781 509 191819 54851 8501 bravais-lattice index = 14 lattice parameter (alat) = 10.9200 a.u. unit-cell volume = 1261.6662 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 47.0000 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)= 10.919971 celldm(2)= 1.000000 celldm(3)= 0.968903 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 0.968903 ) 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 1.032096 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 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 O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,1,0] 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 = 4 180 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 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4844513 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4844513 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4844513 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4844513 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4844513 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4844513 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4844513 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4844513 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2580239), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5160478), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2580239), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5160478), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2580239), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5160478), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2580239), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5160478), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2580239), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5160478), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2580239), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5160478), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 191819 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 54851 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 384, 130) NL pseudopotentials 0.93 Mb ( 192, 316) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 5328) G-vector shells 0.02 Mb ( 2535) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.05 Mb ( 384, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.25 Mb ( 316, 2, 130) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 107.98959, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 16.0 secs total energy = -664.21807425 Ry Harris-Foulkes estimate = -671.24981161 Ry estimated scf accuracy < 8.51786366 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-03, avg # of iterations = 4.9 total cpu time spent up to now is 30.7 secs total energy = -662.70781610 Ry Harris-Foulkes estimate = -681.17489412 Ry estimated scf accuracy < 56.40138815 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-03, avg # of iterations = 4.1 total cpu time spent up to now is 42.9 secs total energy = -669.97476367 Ry Harris-Foulkes estimate = -670.04613359 Ry estimated scf accuracy < 0.16515725 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 6.6 total cpu time spent up to now is 61.1 secs total energy = -670.04831898 Ry Harris-Foulkes estimate = -670.05220697 Ry estimated scf accuracy < 0.01677734 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.55E-05, avg # of iterations = 4.7 total cpu time spent up to now is 70.6 secs total energy = -670.05050306 Ry Harris-Foulkes estimate = -670.05083089 Ry estimated scf accuracy < 0.00223875 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.07E-06, avg # of iterations = 11.5 total cpu time spent up to now is 88.2 secs total energy = -670.05094191 Ry Harris-Foulkes estimate = -670.05104615 Ry estimated scf accuracy < 0.00024275 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 4.5 total cpu time spent up to now is 100.5 secs total energy = -670.05101494 Ry Harris-Foulkes estimate = -670.05103010 Ry estimated scf accuracy < 0.00003305 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 3.6 total cpu time spent up to now is 110.6 secs total energy = -670.05102536 Ry Harris-Foulkes estimate = -670.05102711 Ry estimated scf accuracy < 0.00000600 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-09, avg # of iterations = 3.1 total cpu time spent up to now is 119.0 secs total energy = -670.05102680 Ry Harris-Foulkes estimate = -670.05102689 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 4.3 total cpu time spent up to now is 133.3 secs total energy = -670.05102709 Ry Harris-Foulkes estimate = -670.05102710 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.9 total cpu time spent up to now is 142.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): -29.8249 -29.8249 -29.8220 -29.8220 -11.4339 -11.4339 -11.2302 -11.2302 -11.1252 -11.1252 -11.0798 -11.0798 -10.8089 -10.8089 -10.7727 -10.7727 -9.6287 -9.6287 -8.6317 -8.6317 -8.6257 -8.6257 -8.5425 -8.5425 -8.5394 -8.5394 -8.5003 -8.5003 -8.4069 -8.4069 -8.2725 -8.2725 1.8596 1.8596 2.6562 2.6562 2.7869 2.7869 2.7983 2.7983 3.0219 3.0219 3.0456 3.0456 3.4369 3.4369 3.5552 3.5552 3.6360 3.6360 3.6666 3.6666 3.6702 3.6702 3.7561 3.7561 3.8432 3.8432 3.8474 3.8474 4.8789 4.8789 5.0293 5.0293 5.2559 5.2559 5.2989 5.2989 5.5759 5.5759 5.8664 5.8664 6.1361 6.1361 6.1642 6.1642 6.1945 6.1945 6.6090 6.6090 6.6130 6.6130 6.7537 6.7537 7.0336 7.0336 7.0512 7.0512 7.1215 7.1215 7.6008 7.6008 7.6607 7.6607 7.6992 7.6992 7.8528 7.8528 7.8998 7.8998 8.1147 8.1147 8.1653 8.1653 8.5019 8.5019 8.7410 8.7410 9.4678 9.4678 9.6962 9.6962 11.1841 11.1841 11.2165 11.2165 11.5524 11.5524 11.7004 11.7004 11.7765 11.7765 11.9753 11.9753 12.5030 12.5030 14.8776 14.8777 15.1173 15.1173 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 0.9706 0.9706 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 0.2580 ( 6871 PWs) bands (ev): -29.8244 -29.8244 -29.8223 -29.8223 -11.4038 -11.4038 -11.2496 -11.2496 -11.1006 -11.1006 -11.0675 -11.0675 -10.8743 -10.8743 -10.8235 -10.8235 -9.4106 -9.4106 -8.7311 -8.7311 -8.7180 -8.7180 -8.5216 -8.5216 -8.4694 -8.4694 -8.4530 -8.4530 -8.4051 -8.4051 -8.4007 -8.4007 2.2113 2.2113 2.5758 2.5758 2.7375 2.7375 2.8301 2.8301 2.9074 2.9074 3.0438 3.0438 3.2581 3.2581 3.4722 3.4722 3.6119 3.6119 3.7607 3.7607 3.9865 3.9865 4.0164 4.0164 4.1322 4.1322 4.3919 4.3919 4.4875 4.4875 4.6467 4.6467 4.7849 4.7849 5.2078 5.2078 5.7173 5.7173 6.0109 6.0109 6.0406 6.0406 6.1509 6.1509 6.3183 6.3183 6.3839 6.3839 6.6067 6.6067 6.6763 6.6763 6.8473 6.8473 6.9417 6.9417 6.9839 6.9839 7.4759 7.4759 7.5465 7.5465 7.7083 7.7083 8.0075 8.0075 8.0403 8.0403 8.0527 8.0527 8.2183 8.2183 8.4392 8.4392 8.4803 8.4803 9.5178 9.5178 9.7010 9.7010 11.2605 11.2605 11.4381 11.4381 11.4703 11.4703 11.7044 11.7044 11.8271 11.8271 12.3995 12.3995 12.4963 12.4963 14.6962 14.6962 14.9615 14.9615 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 0.9997 0.9997 0.9939 0.9939 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 0.0000-0.5160 ( 6816 PWs) bands (ev): -29.8233 -29.8233 -29.8233 -29.8233 -11.3283 -11.3283 -11.3283 -11.3283 -11.0359 -11.0359 -11.0359 -11.0359 -10.9253 -10.9253 -10.9253 -10.9253 -8.9346 -8.9346 -8.9346 -8.9346 -8.7746 -8.7746 -8.7746 -8.7746 -8.4799 -8.4799 -8.4799 -8.4799 -8.3502 -8.3502 -8.3502 -8.3502 2.5124 2.5124 2.5124 2.5124 2.6442 2.6442 2.6442 2.6442 3.3234 3.3234 3.3234 3.3234 3.6630 3.6630 3.6630 3.6630 3.7154 3.7154 3.7154 3.7154 3.7443 3.7443 3.7443 3.7443 3.9695 3.9695 3.9695 3.9695 4.5010 4.5010 4.5010 4.5010 5.4087 5.4087 5.4087 5.4087 5.6544 5.6544 5.6544 5.6544 6.0470 6.0470 6.0470 6.0470 6.1227 6.1227 6.1227 6.1227 6.2294 6.2294 6.2294 6.2294 7.1643 7.1643 7.1643 7.1643 7.3666 7.3666 7.3666 7.3666 7.6045 7.6045 7.6045 7.6045 7.8731 7.8731 7.8731 7.8731 8.0490 8.0490 8.0490 8.0490 8.4689 8.4689 8.4689 8.4689 9.6439 9.6439 9.6439 9.6439 11.1888 11.1888 11.1888 11.1888 11.5955 11.5955 11.5955 11.5955 12.3424 12.3424 12.3424 12.3424 13.6836 13.6836 13.6836 13.6836 15.1995 15.1995 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 0.9973 0.9973 0.9973 0.9973 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 0.2500-0.0000 ( 6870 PWs) bands (ev): -29.8244 -29.8244 -29.8224 -29.8224 -11.4066 -11.4066 -11.2581 -11.2581 -11.0943 -11.0943 -11.0617 -11.0617 -10.8621 -10.8621 -10.8268 -10.8268 -9.4464 -9.4464 -8.7021 -8.7021 -8.6701 -8.6701 -8.6169 -8.6169 -8.5472 -8.5472 -8.4654 -8.4654 -8.3928 -8.3928 -8.2672 -8.2672 2.0006 2.0006 2.5773 2.5773 2.7984 2.7984 2.9413 2.9413 3.1033 3.1033 3.2096 3.2096 3.2981 3.2981 3.4875 3.4875 3.6327 3.6327 3.7035 3.7035 3.7174 3.7174 3.7800 3.7800 4.0365 4.0365 4.2326 4.2326 4.7268 4.7268 4.7583 4.7583 5.2135 5.2135 5.4216 5.4216 5.7613 5.7613 5.8625 5.8625 6.0174 6.0174 6.1239 6.1239 6.2236 6.2236 6.4559 6.4559 6.5820 6.5820 6.7702 6.7702 6.8195 6.8195 7.0609 7.0609 7.1291 7.1291 7.3938 7.3938 7.4577 7.4577 7.7044 7.7044 7.8044 7.8044 7.9281 7.9281 7.9623 7.9623 8.2613 8.2613 8.3448 8.3448 8.5365 8.5365 8.7070 8.7070 9.6912 9.6912 11.0535 11.0535 11.3863 11.3863 11.6813 11.6813 11.8876 11.8876 11.9009 11.9009 12.2278 12.2278 12.8626 12.8626 14.3768 14.3768 15.0999 15.1000 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 0.7230 0.7230 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 0.2500 0.2580 ( 6865 PWs) bands (ev): -29.8241 -29.8241 -29.8226 -29.8226 -11.3949 -11.3949 -11.2859 -11.2859 -11.1084 -11.1084 -11.0107 -11.0107 -10.9166 -10.9166 -10.8143 -10.8143 -9.2879 -9.2879 -8.7584 -8.7584 -8.7377 -8.7377 -8.6442 -8.6442 -8.5868 -8.5868 -8.4274 -8.4274 -8.3824 -8.3824 -8.2876 -8.2876 2.3296 2.3296 2.5593 2.5593 2.7251 2.7251 2.8132 2.8132 3.0005 3.0005 3.0669 3.0669 3.2336 3.2336 3.5123 3.5123 3.6789 3.6789 3.8637 3.8637 4.0308 4.0308 4.1200 4.1200 4.1901 4.1901 4.4423 4.4423 4.5787 4.5787 4.7372 4.7372 5.0248 5.0248 5.2576 5.2576 5.6026 5.6026 5.7322 5.7322 5.8843 5.8843 6.1403 6.1403 6.2328 6.2328 6.3423 6.3423 6.4308 6.4308 6.6720 6.6720 6.7897 6.7897 6.9903 6.9903 7.1166 7.1166 7.2527 7.2527 7.4618 7.4618 7.6624 7.6624 7.7890 7.7890 8.0418 8.0418 8.1465 8.1465 8.2575 8.2575 8.3780 8.3780 8.4665 8.4665 8.6084 8.6084 9.6906 9.6906 11.0292 11.0292 11.1768 11.1768 11.4875 11.4875 11.7270 11.7270 12.1904 12.1904 12.6686 12.6686 13.0804 13.0804 14.5805 14.5805 14.8755 14.8755 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 0.9978 0.9978 0.0130 0.0130 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 0.2500-0.5160 ( 6850 PWs) bands (ev): -29.8233 -29.8233 -29.8232 -29.8232 -11.3626 -11.3626 -11.3417 -11.3417 -11.0906 -11.0906 -10.9877 -10.9877 -10.9237 -10.9237 -10.8451 -10.8451 -8.9514 -8.9514 -8.8745 -8.8745 -8.8301 -8.8301 -8.7628 -8.7628 -8.6219 -8.6219 -8.4544 -8.4544 -8.4188 -8.4188 -8.2026 -8.2026 2.4093 2.4093 2.5601 2.5601 2.6508 2.6508 2.8342 2.8342 3.0516 3.0516 3.3198 3.3198 3.4962 3.4962 3.7348 3.7348 3.7541 3.7541 3.7950 3.7950 3.8749 3.8749 4.0357 4.0357 4.0835 4.0835 4.2584 4.2584 4.6965 4.6965 4.7491 4.7491 5.1905 5.1905 5.3890 5.3890 5.6030 5.6030 5.6910 5.6910 5.8011 5.8011 5.9033 5.9033 6.1031 6.1031 6.1797 6.1797 6.2469 6.2469 6.3618 6.3618 6.8244 6.8244 6.9331 6.9331 7.0860 7.0860 7.4373 7.4373 7.5184 7.5184 7.6406 7.6406 7.8122 7.8122 7.9105 7.9105 8.0893 8.0893 8.1975 8.1975 8.4156 8.4156 8.5206 8.5206 8.6842 8.6842 9.6925 9.6925 10.7665 10.7665 11.1625 11.1625 11.4248 11.4248 11.5406 11.5406 12.5538 12.5538 12.7900 12.7900 13.9964 13.9964 14.1161 14.1161 15.0089 15.0089 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 0.9999 0.9999 0.8934 0.8934 0.0001 0.0001 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 = 0.0000-0.5000 0.0000 ( 6860 PWs) bands (ev): -29.8234 -29.8234 -29.8233 -29.8233 -11.3485 -11.3485 -11.3222 -11.3222 -11.0483 -11.0483 -11.0141 -11.0141 -10.9341 -10.9341 -10.8940 -10.8940 -9.1307 -9.1307 -8.9531 -8.9531 -8.7442 -8.7442 -8.6060 -8.6060 -8.5748 -8.5748 -8.4266 -8.4266 -8.3781 -8.3781 -8.2619 -8.2619 2.1774 2.1774 2.4850 2.4850 2.7415 2.7415 2.9260 2.9260 3.2945 3.2945 3.2966 3.2966 3.4157 3.4157 3.4863 3.4863 3.6854 3.6854 3.7201 3.7201 3.8309 3.8309 3.8582 3.8582 4.2592 4.2592 4.4229 4.4229 4.6394 4.6394 4.8351 4.8351 5.0972 5.0972 5.1384 5.1384 5.6292 5.6292 5.9723 5.9723 5.9754 5.9754 6.1644 6.1644 6.2600 6.2600 6.3617 6.3617 6.3817 6.3817 6.8889 6.8889 6.9665 6.9665 6.9778 6.9778 6.9996 6.9996 7.0896 7.0896 7.2210 7.2210 7.3362 7.3362 7.6641 7.6641 7.7103 7.7103 7.9931 7.9931 8.1085 8.1085 8.4079 8.4079 8.4870 8.4870 8.6988 8.6988 9.7738 9.7738 10.8807 10.8807 11.1853 11.1853 11.7057 11.7057 11.8278 11.8278 12.2747 12.2747 12.7161 12.7161 13.1570 13.1570 14.0107 14.0107 14.8033 14.8033 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 0.9900 0.9900 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 = 0.0000-0.5000 0.2580 ( 6884 PWs) bands (ev): -29.8234 -29.8234 -29.8232 -29.8232 -11.3712 -11.3712 -11.3377 -11.3377 -11.0968 -11.0968 -10.9727 -10.9727 -10.9254 -10.9254 -10.8385 -10.8385 -9.0624 -9.0624 -8.9005 -8.9005 -8.7695 -8.7695 -8.7260 -8.7260 -8.6500 -8.6500 -8.4122 -8.4122 -8.3727 -8.3727 -8.2220 -8.2220 2.3855 2.3855 2.5398 2.5398 2.6944 2.6944 2.8373 2.8373 2.9667 2.9667 3.1441 3.1441 3.4303 3.4303 3.5453 3.5453 3.8187 3.8187 3.8979 3.8979 4.0386 4.0386 4.2097 4.2097 4.3797 4.3797 4.4788 4.4788 4.6973 4.6973 4.8900 4.8900 5.1616 5.1616 5.3609 5.3609 5.3980 5.3980 5.6281 5.6281 5.6987 5.6987 5.9195 5.9195 6.1299 6.1299 6.3274 6.3274 6.3561 6.3561 6.6607 6.6607 6.8322 6.8322 6.8679 6.8679 6.8932 6.8932 7.3657 7.3657 7.4063 7.4063 7.4157 7.4157 7.5781 7.5781 7.7935 7.7935 7.9902 7.9902 8.1629 8.1629 8.3277 8.3277 8.4522 8.4522 8.7050 8.7050 9.7504 9.7504 10.7521 10.7521 10.9673 10.9673 11.5278 11.5278 11.6524 11.6524 12.5157 12.5157 12.8946 12.8946 13.7156 13.7156 14.1067 14.1067 14.8403 14.8404 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 0.9992 0.9992 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 = 0.0000-0.5000-0.5160 ( 6856 PWs) bands (ev): -29.8233 -29.8233 -29.8231 -29.8231 -11.3891 -11.3891 -11.3598 -11.3598 -11.1063 -11.1063 -10.9739 -10.9739 -10.8945 -10.8945 -10.7992 -10.7992 -8.9631 -8.9631 -8.8778 -8.8778 -8.7966 -8.7966 -8.7547 -8.7547 -8.6941 -8.6941 -8.5199 -8.5199 -8.4277 -8.4277 -8.1209 -8.1209 2.2805 2.2805 2.5876 2.5876 2.6155 2.6155 2.9599 2.9599 3.1871 3.1871 3.3224 3.3224 3.3655 3.3655 3.7836 3.7836 3.8007 3.8007 3.8441 3.8441 3.9054 3.9054 4.3347 4.3347 4.4381 4.4381 4.4491 4.4491 4.7991 4.7991 4.9066 4.9066 4.9936 4.9936 5.3922 5.3922 5.5095 5.5095 5.5715 5.5715 5.7322 5.7322 5.8388 5.8388 6.1302 6.1302 6.2156 6.2156 6.3362 6.3362 6.4685 6.4685 6.5655 6.5655 6.8185 6.8185 6.8993 6.8993 6.9358 6.9358 7.3862 7.3862 7.5237 7.5237 7.6627 7.6627 7.8972 7.8972 8.0868 8.0868 8.1028 8.1028 8.2739 8.2739 8.5186 8.5186 8.7823 8.7823 9.7271 9.7271 10.4116 10.4116 10.9778 10.9778 11.4242 11.4242 11.4725 11.4725 12.8274 12.8274 13.0106 13.0106 14.3983 14.3983 14.5108 14.5108 14.6286 14.6286 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 0.9067 0.9067 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 = 0.2500 0.2500-0.0000 ( 6859 PWs) bands (ev): -29.8241 -29.8241 -29.8226 -29.8226 -11.4031 -11.4031 -11.2820 -11.2820 -11.0895 -11.0895 -11.0149 -11.0149 -10.9333 -10.9333 -10.7969 -10.7969 -9.3288 -9.3288 -8.8194 -8.8194 -8.7642 -8.7642 -8.5964 -8.5964 -8.5074 -8.5074 -8.4423 -8.4423 -8.3896 -8.3896 -8.2662 -8.2662 2.1409 2.1409 2.6817 2.6817 2.8034 2.8034 2.9919 2.9919 3.0517 3.0517 3.2848 3.2848 3.3701 3.3701 3.3753 3.3753 3.5726 3.5726 3.7311 3.7311 3.9298 3.9298 4.0106 4.0106 4.1447 4.1447 4.3477 4.3477 4.5295 4.5295 4.5740 4.5740 5.4296 5.4296 5.5303 5.5303 5.6580 5.6580 5.7744 5.7744 5.9246 5.9246 6.1347 6.1347 6.1736 6.1736 6.5380 6.5380 6.5717 6.5717 6.6106 6.6106 6.7003 6.7003 6.9870 6.9870 7.0462 7.0462 7.1744 7.1744 7.4547 7.4547 7.6792 7.6792 7.7640 7.7640 7.9023 7.9023 7.9670 7.9670 8.1391 8.1391 8.3836 8.3836 8.5304 8.5304 8.6777 8.6777 8.7309 8.7309 10.8777 10.8777 11.3728 11.3728 11.5387 11.5387 11.8003 11.8003 12.3174 12.3174 12.9163 12.9163 13.1842 13.1842 14.3758 14.3758 15.0702 15.0702 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 0.8029 0.8029 0.0001 0.0001 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 = 0.2500 0.2500 0.2580 ( 6867 PWs) bands (ev): -29.8238 -29.8238 -29.8228 -29.8228 -11.3870 -11.3870 -11.3068 -11.3068 -11.1063 -11.1063 -10.9902 -10.9902 -10.9276 -10.9276 -10.8197 -10.8197 -9.1845 -9.1845 -8.8155 -8.8155 -8.7649 -8.7649 -8.7287 -8.7287 -8.4761 -8.4761 -8.4676 -8.4676 -8.3636 -8.3636 -8.3195 -8.3195 2.4362 2.4362 2.5744 2.5744 2.6855 2.6855 2.8064 2.8064 3.0677 3.0677 3.1511 3.1511 3.3753 3.3753 3.4480 3.4480 3.7101 3.7101 4.0100 4.0100 4.0425 4.0425 4.0994 4.0994 4.1513 4.1513 4.6631 4.6631 4.7745 4.7745 4.9292 4.9292 5.0182 5.0182 5.2984 5.2984 5.5282 5.5282 5.6932 5.6932 5.7583 5.7583 5.8820 5.8820 6.0187 6.0187 6.3386 6.3386 6.4812 6.4812 6.6401 6.6401 6.7643 6.7643 6.8923 6.8923 7.0388 7.0388 7.1452 7.1452 7.4844 7.4844 7.6156 7.6156 7.7632 7.7632 7.9379 7.9379 8.1799 8.1799 8.2621 8.2621 8.3134 8.3134 8.4665 8.4665 8.6325 8.6325 8.6859 8.6859 10.9355 10.9355 11.1578 11.1578 11.2154 11.2154 11.5873 11.5873 12.5968 12.5968 13.1902 13.1902 13.4446 13.4446 14.5615 14.5615 15.0184 15.0185 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 0.9978 0.9978 0.0022 0.0022 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 = 0.2500 0.2500-0.5160 ( 6862 PWs) bands (ev): -29.8232 -29.8232 -29.8232 -29.8232 -11.3626 -11.3626 -11.3437 -11.3437 -11.0908 -11.0908 -11.0055 -11.0055 -10.9088 -10.9088 -10.8424 -10.8424 -8.8896 -8.8896 -8.8508 -8.8508 -8.8160 -8.8160 -8.7971 -8.7971 -8.5926 -8.5926 -8.5818 -8.5818 -8.3167 -8.3167 -8.2828 -8.2828 2.4351 2.4351 2.4585 2.4585 2.8088 2.8088 2.8110 2.8110 3.0306 3.0306 3.0994 3.0994 3.7992 3.7992 3.8056 3.8056 3.8961 3.8961 3.9975 3.9975 4.0664 4.0664 4.0878 4.0878 4.1621 4.1621 4.2297 4.2297 4.7835 4.7835 4.7909 4.7909 5.1404 5.1404 5.3046 5.3046 5.6536 5.6536 5.7375 5.7375 5.9009 5.9009 5.9141 5.9141 5.9901 5.9901 6.0254 6.0254 6.2138 6.2138 6.3290 6.3290 6.6378 6.6378 6.6987 6.6987 7.1178 7.1178 7.1525 7.1525 7.4735 7.4735 7.5350 7.5350 7.8674 7.8674 7.9734 7.9734 8.1324 8.1324 8.2007 8.2007 8.4611 8.4611 8.4634 8.4634 8.6880 8.6880 8.6890 8.6890 10.8402 10.8402 10.8623 10.8623 11.2672 11.2672 11.3110 11.3110 13.0251 13.0251 13.0437 13.0437 14.3553 14.3553 14.3668 14.3668 15.0648 15.0656 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 0.9985 0.9985 0.9982 0.9982 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 = 0.2500-0.5000 0.0000 ( 6868 PWs) bands (ev): -29.8234 -29.8234 -29.8233 -29.8233 -11.3975 -11.3975 -11.3076 -11.3076 -11.0687 -11.0687 -10.9891 -10.9891 -10.9615 -10.9615 -10.8056 -10.8056 -9.0899 -9.0899 -8.9932 -8.9932 -8.8804 -8.8804 -8.6309 -8.6309 -8.4685 -8.4685 -8.4119 -8.4119 -8.3802 -8.3802 -8.2653 -8.2653 2.3125 2.3125 2.6157 2.6157 2.8060 2.8060 2.9554 2.9554 3.2309 3.2309 3.3339 3.3339 3.3519 3.3519 3.4994 3.4994 3.6213 3.6213 3.8715 3.8715 4.0144 4.0144 4.0384 4.0384 4.2482 4.2482 4.3048 4.3048 4.5683 4.5683 4.8748 4.8748 5.1226 5.1226 5.4279 5.4279 5.5680 5.5680 5.6800 5.6800 6.0421 6.0421 6.0904 6.0904 6.2278 6.2278 6.3498 6.3498 6.4315 6.4315 6.6925 6.6925 6.7544 6.7544 6.8403 6.8403 6.9292 6.9292 7.1346 7.1346 7.2740 7.2740 7.4121 7.4121 7.5583 7.5583 7.8244 7.8244 7.9534 7.9534 8.0890 8.0890 8.2422 8.2422 8.4689 8.4689 8.6674 8.6674 8.7768 8.7768 10.6905 10.6905 11.2323 11.2323 11.5225 11.5225 11.7190 11.7190 12.6308 12.6308 13.4147 13.4147 13.5541 13.5541 14.1959 14.1959 14.8721 14.8721 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 0.9973 0.9973 0.0002 0.0002 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 = 0.2500-0.5000 0.2580 ( 6870 PWs) bands (ev): -29.8233 -29.8233 -29.8232 -29.8232 -11.3822 -11.3822 -11.3239 -11.3239 -11.0915 -11.0915 -10.9854 -10.9854 -10.9420 -10.9420 -10.8186 -10.8186 -9.0091 -9.0091 -8.9345 -8.9345 -8.8001 -8.8001 -8.7289 -8.7289 -8.5582 -8.5582 -8.4184 -8.4184 -8.3829 -8.3829 -8.2969 -8.2969 2.4468 2.4468 2.5545 2.5545 2.7111 2.7111 2.8304 2.8304 3.0793 3.0793 3.3000 3.3000 3.4464 3.4464 3.5697 3.5697 3.8032 3.8032 4.0068 4.0068 4.0482 4.0482 4.1477 4.1477 4.3995 4.3995 4.7176 4.7176 4.9199 4.9199 4.9861 4.9861 5.1875 5.1875 5.3368 5.3368 5.4184 5.4184 5.5671 5.5671 5.6508 5.6508 5.7849 5.7849 5.8925 5.8925 6.1651 6.1651 6.3873 6.3873 6.5721 6.5721 6.6982 6.6982 6.8605 6.8605 6.9510 6.9510 7.1722 7.1722 7.3793 7.3793 7.4911 7.4911 7.6100 7.6100 7.7859 7.7859 7.9626 7.9626 8.1065 8.1065 8.2793 8.2793 8.4186 8.4186 8.5822 8.5822 8.7925 8.7925 10.7353 10.7353 10.9387 10.9387 11.2583 11.2583 11.4740 11.4740 12.8672 12.8672 13.5119 13.5119 14.0063 14.0063 14.2806 14.2806 14.9194 14.9194 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 0.9999 0.9999 0.0832 0.0832 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 = 0.2500-0.5000-0.5160 ( 6872 PWs) bands (ev): -29.8232 -29.8232 -29.8231 -29.8231 -11.3674 -11.3674 -11.3434 -11.3434 -11.0980 -11.0980 -10.9856 -10.9856 -10.9241 -10.9241 -10.8386 -10.8386 -8.8560 -8.8560 -8.8410 -8.8410 -8.8028 -8.8028 -8.7349 -8.7349 -8.6648 -8.6648 -8.5258 -8.5258 -8.4696 -8.4696 -8.2427 -8.2427 2.3192 2.3192 2.4775 2.4775 2.7294 2.7294 2.8316 2.8316 3.0461 3.0461 3.4317 3.4317 3.7767 3.7767 3.8775 3.8775 3.9176 3.9176 4.0633 4.0633 4.1388 4.1388 4.3210 4.3210 4.3834 4.3834 4.4999 4.4999 4.7791 4.7791 4.8797 4.8797 4.9308 4.9308 5.2623 5.2623 5.5908 5.5908 5.6648 5.6648 5.8495 5.8495 5.9177 5.9177 6.0468 6.0468 6.1273 6.1273 6.1679 6.1679 6.2442 6.2442 6.5668 6.5668 6.7816 6.7816 6.8025 6.8025 7.0210 7.0210 7.1356 7.1356 7.3744 7.3744 7.6304 7.6304 7.9142 7.9142 7.9458 7.9458 8.2138 8.2138 8.3266 8.3266 8.5017 8.5017 8.6478 8.6478 8.7514 8.7514 10.5382 10.5382 10.8522 10.8522 11.1547 11.1547 11.1760 11.1760 13.2651 13.2651 13.3475 13.3475 14.6179 14.6179 14.6601 14.6601 14.8840 14.8841 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 0.9711 0.9711 0.0007 0.0007 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 =-0.5000-0.5000 0.0000 ( 6880 PWs) bands (ev): -29.8233 -29.8233 -29.8233 -29.8233 -11.4295 -11.4295 -11.3072 -11.3072 -11.0758 -11.0758 -11.0094 -11.0094 -10.9260 -10.9260 -10.7495 -10.7495 -9.0413 -9.0413 -9.0292 -9.0292 -8.9570 -8.9570 -8.6997 -8.6997 -8.4023 -8.4023 -8.3883 -8.3883 -8.3786 -8.3786 -8.2698 -8.2698 2.4777 2.4777 2.5562 2.5562 2.9429 2.9429 3.1233 3.1233 3.2147 3.2147 3.2311 3.2311 3.4515 3.4515 3.4872 3.4872 3.7517 3.7517 3.7903 3.7903 4.0459 4.0459 4.1494 4.1494 4.1880 4.1880 4.6484 4.6484 4.8407 4.8407 4.8916 4.8916 5.0365 5.0365 5.0578 5.0578 5.5037 5.5037 5.6967 5.6967 6.0191 6.0191 6.1652 6.1652 6.2127 6.2127 6.2574 6.2574 6.2719 6.2719 6.5666 6.5666 6.7602 6.7602 6.7853 6.7853 6.9039 6.9039 7.0864 7.0864 7.1633 7.1633 7.2389 7.2389 7.6502 7.6502 7.6787 7.6787 7.7018 7.7018 8.0514 8.0514 8.1452 8.1452 8.2783 8.2783 8.5042 8.5042 8.8997 8.8997 10.4919 10.4919 11.2184 11.2184 11.3927 11.3927 11.6246 11.6246 12.8781 12.8781 13.8335 13.8335 13.9700 13.9700 14.4727 14.4727 14.9199 14.9208 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 0.9656 0.9656 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 =-0.5000-0.5000 0.2580 ( 6888 PWs) bands (ev): -29.8232 -29.8232 -29.8232 -29.8232 -11.3927 -11.3927 -11.3118 -11.3118 -11.0808 -11.0808 -10.9972 -10.9972 -10.9573 -10.9573 -10.8055 -10.8055 -8.9534 -8.9534 -8.9460 -8.9460 -8.8626 -8.8626 -8.6580 -8.6580 -8.4744 -8.4744 -8.4502 -8.4502 -8.4443 -8.4443 -8.3537 -8.3537 2.4423 2.4423 2.5437 2.5437 2.6905 2.6905 2.9409 2.9409 3.0998 3.0998 3.5150 3.5150 3.6166 3.6166 3.6807 3.6807 3.7516 3.7516 3.9813 3.9813 4.0084 4.0084 4.3798 4.3798 4.5522 4.5522 4.8241 4.8241 4.9508 4.9508 5.0056 5.0056 5.2915 5.2915 5.3583 5.3583 5.4530 5.4530 5.4927 5.4927 5.5407 5.5407 5.6306 5.6306 5.8065 5.8065 6.0329 6.0329 6.2274 6.2274 6.4642 6.4642 6.7683 6.7683 6.7762 6.7762 6.9581 6.9581 7.1282 7.1282 7.2052 7.2052 7.3962 7.3962 7.5550 7.5550 7.7533 7.7533 7.8048 7.8048 7.8832 7.8832 8.1959 8.1959 8.2088 8.2088 8.4586 8.4586 8.8799 8.8799 10.5759 10.5759 10.9832 10.9832 11.0467 11.0467 11.3282 11.3282 13.0980 13.0980 14.0890 14.0890 14.2240 14.2240 14.3350 14.3351 14.9844 14.9845 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 0.9988 0.9988 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 =-0.5000-0.5000-0.5160 ( 6864 PWs) bands (ev): -29.8231 -29.8231 -29.8231 -29.8231 -11.3366 -11.3366 -11.3366 -11.3366 -11.0451 -11.0451 -11.0451 -11.0451 -10.9134 -10.9134 -10.9134 -10.9134 -8.8327 -8.8327 -8.8327 -8.8327 -8.6574 -8.6574 -8.6574 -8.6574 -8.5572 -8.5572 -8.5572 -8.5572 -8.5133 -8.5133 -8.5133 -8.5133 2.3654 2.3654 2.3654 2.3654 2.6894 2.6894 2.6894 2.6894 3.4726 3.4726 3.4726 3.4726 3.9575 3.9575 3.9575 3.9575 4.0915 4.0915 4.0915 4.0915 4.3879 4.3879 4.3879 4.3879 4.5532 4.5532 4.5532 4.5532 4.7827 4.7827 4.7827 4.7827 4.9943 4.9943 4.9943 4.9943 5.6039 5.6039 5.6039 5.6039 5.8495 5.8495 5.8495 5.8495 6.0205 6.0205 6.0205 6.0205 6.2598 6.2598 6.2598 6.2598 6.5837 6.5837 6.5837 6.5837 6.8869 6.8869 6.8869 6.8869 7.1648 7.1648 7.1648 7.1648 7.4164 7.4164 7.4164 7.4164 7.9130 7.9130 7.9130 7.9130 8.3917 8.3917 8.3917 8.3917 8.6844 8.6844 8.6844 8.6844 10.6439 10.6439 10.6439 10.6439 10.9553 10.9553 10.9553 10.9553 13.5808 13.5808 13.5808 13.5808 14.7794 14.7794 14.7795 14.7795 15.0521 15.0522 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 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 8.5495 ev ! total energy = -670.05102709 Ry Harris-Foulkes estimate = -670.05102709 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -101.36372719 Ry hartree contribution = 129.69419767 Ry xc contribution = -177.44810164 Ry ewald contribution = -520.93305656 Ry smearing contrib. (-TS) = -0.00033936 Ry convergence has been achieved in 11 iterations Writing output data file CaxPtO2x2.save init_run : 3.94s CPU 4.37s WALL ( 1 calls) electrons : 131.23s CPU 135.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.18s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 116.89s CPU 119.11s WALL ( 11 calls) sum_band : 12.08s CPU 13.12s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 2.21s CPU 3.31s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.23s WALL ( 414 calls) cegterg : 113.82s CPU 115.15s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.62s WALL ( 198 calls) addusdens : 1.47s CPU 2.39s WALL ( 11 calls) Called by *egterg: h_psi : 52.37s CPU 52.99s WALL ( 1238 calls) s_psi : 5.93s CPU 5.94s WALL ( 1238 calls) g_psi : 0.12s CPU 0.13s WALL ( 1022 calls) cdiaghg : 43.32s CPU 43.97s WALL ( 1220 calls) cegterg:over : 5.46s CPU 5.49s WALL ( 1022 calls) cegterg:upda : 4.62s CPU 4.63s WALL ( 1022 calls) cegterg:last : 1.68s CPU 1.70s WALL ( 216 calls) cdiaghg:chol : 2.76s CPU 2.80s WALL ( 1220 calls) cdiaghg:inve : 2.02s CPU 2.16s WALL ( 1220 calls) cdiaghg:para : 3.86s CPU 3.88s WALL ( 2440 calls) Called by h_psi: h_psi:vloc : 39.93s CPU 40.53s WALL ( 1238 calls) h_psi:vnl : 12.24s CPU 12.25s WALL ( 1238 calls) add_vuspsi : 6.33s CPU 6.33s WALL ( 1238 calls) General routines calbec : 7.69s CPU 7.74s WALL ( 1436 calls) fft : 0.40s CPU 0.41s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 42.52s CPU 43.30s WALL ( 378356 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 16.97s CPU 17.47s WALL ( 378804 calls) PWSCF : 2m19.93s CPU 2m29.19s WALL This run was terminated on: 16:29:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=