Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:58:54 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 52 21 6 2878 733 118 Max 53 22 7 2884 759 125 Sum 1877 757 221 103791 26913 4345 bravais-lattice index = 14 lattice parameter (alat) = 7.3643 a.u. unit-cell volume = 681.6230 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 44.0000 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)= 7.364262 celldm(2)= 1.000000 celldm(3)= 1.706697 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 1.706697 ) 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 0.585927 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1464817), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2929635), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1464817), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2929635), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1464817), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2929635), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1464817), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2929635), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1464817), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2929635), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1464817), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2929635), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1464817), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2929635), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1464817), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2929635), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1464817), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2929635), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1464817), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2929635), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 103791 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 26913 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 196, 82) NL pseudopotentials 0.36 Mb ( 98, 238) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2880) G-vector shells 0.01 Mb ( 1424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 196, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.60 Mb ( 238, 2, 82) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 67.99626, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.3 secs total energy = -510.92658267 Ry Harris-Foulkes estimate = -511.21284754 Ry estimated scf accuracy < 0.43684594 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 3.3 total cpu time spent up to now is 21.0 secs total energy = -510.91666396 Ry Harris-Foulkes estimate = -511.20924532 Ry estimated scf accuracy < 0.58739726 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 2.7 total cpu time spent up to now is 26.1 secs total energy = -511.01858929 Ry Harris-Foulkes estimate = -511.16089077 Ry estimated scf accuracy < 0.48811670 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.1 secs total energy = -511.08313481 Ry Harris-Foulkes estimate = -511.08643265 Ry estimated scf accuracy < 0.00652082 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-06, avg # of iterations = 5.1 total cpu time spent up to now is 38.7 secs total energy = -511.08686709 Ry Harris-Foulkes estimate = -511.08823824 Ry estimated scf accuracy < 0.00288898 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 2.3 total cpu time spent up to now is 43.5 secs total energy = -511.08744710 Ry Harris-Foulkes estimate = -511.08762702 Ry estimated scf accuracy < 0.00043823 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -511.08751621 Ry Harris-Foulkes estimate = -511.08752555 Ry estimated scf accuracy < 0.00002154 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 4.0 total cpu time spent up to now is 55.4 secs total energy = -511.08752881 Ry Harris-Foulkes estimate = -511.08753019 Ry estimated scf accuracy < 0.00000410 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 59.4 secs total energy = -511.08752912 Ry Harris-Foulkes estimate = -511.08752934 Ry estimated scf accuracy < 0.00000052 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 64.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3355 PWs) bands (ev): 1.8738 1.8738 1.8802 1.8802 2.3217 2.3217 2.3318 2.3318 2.3334 2.3334 2.6931 2.6931 7.3759 7.3759 7.4804 7.4804 9.3475 9.3475 9.5970 9.5970 10.6198 10.6198 10.6267 10.6267 10.7422 10.7422 11.0775 11.0775 11.1379 11.1379 11.2152 11.2152 11.8193 11.8193 11.8341 11.8341 13.3231 13.3231 13.6901 13.6901 14.1437 14.1437 14.2936 14.2936 14.7584 14.7584 14.7657 14.7657 15.1842 15.1842 15.2785 15.2785 15.6289 15.6289 15.6687 15.6687 15.8821 15.8821 16.2035 16.2035 16.2885 16.2885 16.3412 16.3412 16.4234 16.4234 17.3655 17.3655 17.3913 17.3913 19.2822 19.2822 20.1584 20.1584 21.3762 21.3762 21.6340 21.6340 21.7504 21.7504 22.3677 22.3677 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 0.5202 0.5202 0.1400 0.1400 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 0.1465 ( 3339 PWs) bands (ev): 1.8740 1.8740 1.8802 1.8802 2.3222 2.3222 2.3320 2.3320 2.3332 2.3332 2.7580 2.7580 6.7424 6.7424 7.9776 7.9776 9.3110 9.3110 9.5519 9.5519 10.3568 10.3568 10.6696 10.6696 10.8155 10.8155 11.1555 11.1555 11.4007 11.4007 11.4079 11.4079 12.0637 12.0637 12.1581 12.1581 13.4467 13.4467 13.5123 13.5123 13.7807 13.7807 14.0867 14.0867 14.2829 14.2829 14.3725 14.3725 14.8154 14.8154 15.1198 15.1198 15.2830 15.2830 15.4058 15.4058 15.9061 15.9061 16.0325 16.0325 16.8921 16.8921 17.2570 17.2570 17.3486 17.3486 17.5072 17.5072 17.8457 17.8457 19.0948 19.0948 20.0060 20.0060 20.5734 20.5734 21.0223 21.0223 21.7426 21.7426 21.8394 21.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7896 0.7896 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.2930 ( 3386 PWs) bands (ev): 1.8742 1.8742 1.8800 1.8800 2.3226 2.3226 2.3319 2.3319 2.3328 2.3328 2.8282 2.8282 6.4055 6.4055 8.2173 8.2173 9.2769 9.2769 9.5150 9.5150 10.0644 10.0644 10.7251 10.7251 10.9559 10.9559 11.0849 11.0849 11.5884 11.5884 11.9518 11.9518 12.2999 12.2999 12.8172 12.8172 12.8843 12.8843 13.1962 13.1962 13.3519 13.3519 13.8456 13.8456 14.1611 14.1611 14.3458 14.3458 14.6984 14.6984 15.0392 15.0392 15.1258 15.1258 15.1329 15.1329 15.9286 15.9286 15.9355 15.9355 17.3306 17.3306 17.3329 17.3329 17.3375 17.3375 18.7697 18.7697 18.8571 18.8571 19.2977 19.2977 19.3996 19.3996 19.7557 19.7557 20.5799 20.5799 20.7096 20.7096 21.7501 21.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9336 0.9336 0.9223 0.9223 0.8947 0.8947 0.0000 0.0000 0.0000 0.0000 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 0.1429-0.0000 ( 3375 PWs) bands (ev): 1.8780 1.8780 1.8822 1.8822 2.3274 2.3274 2.3340 2.3340 2.3356 2.3356 2.8300 2.8300 7.4822 7.4822 7.7199 7.7199 9.3054 9.3054 9.5683 9.5683 10.7033 10.7033 10.8072 10.8072 10.8982 10.8982 11.0610 11.0610 11.2562 11.2562 11.3446 11.3446 11.8767 11.8767 11.8978 11.8978 13.0505 13.0505 13.5662 13.5662 14.0880 14.0880 14.3430 14.3430 14.4052 14.4052 14.7557 14.7557 15.0211 15.0211 15.1879 15.1879 15.2965 15.2965 15.4714 15.4714 15.5758 15.5758 15.7929 15.7929 16.0496 16.0496 16.2189 16.2189 16.3543 16.3543 17.0723 17.0723 17.9440 17.9440 18.9804 18.9804 20.4650 20.4650 20.8344 20.8344 21.2631 21.2631 21.8516 21.8516 22.5763 22.5763 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 0.0000 0.0000 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 0.1429 0.1465 ( 3360 PWs) bands (ev): 1.8783 1.8783 1.8820 1.8820 2.3279 2.3279 2.3334 2.3334 2.3357 2.3357 2.8871 2.8871 6.9569 6.9569 8.1407 8.1407 9.2819 9.2819 9.5414 9.5414 10.5368 10.5368 10.8242 10.8242 10.9159 10.9159 11.2716 11.2716 11.3152 11.3152 11.5369 11.5369 12.0409 12.0409 12.1713 12.1713 13.0989 13.0989 13.3846 13.3846 13.4593 13.4593 14.0428 14.0428 14.2618 14.2618 14.5456 14.5456 14.7023 14.7023 14.9552 14.9552 15.2498 15.2498 15.5233 15.5233 15.6138 15.6138 16.0397 16.0397 16.2761 16.2761 16.7897 16.7897 16.9369 16.9369 17.0334 17.0334 18.5627 18.5627 18.9937 18.9937 19.7340 19.7340 20.2593 20.2593 21.2498 21.2498 21.8557 21.8557 22.6687 22.6687 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 0.0000 0.0000 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 0.1429-0.2930 ( 3352 PWs) bands (ev): 1.8786 1.8786 1.8818 1.8818 2.3284 2.3284 2.3328 2.3328 2.3357 2.3357 2.9480 2.9480 6.6519 6.6519 8.3897 8.3897 9.2353 9.2353 9.5061 9.5061 10.2980 10.2980 10.8568 10.8568 11.0587 11.0587 11.2066 11.2066 11.6537 11.6537 11.8435 11.8435 12.2183 12.2183 12.5406 12.5406 12.7577 12.7577 13.1478 13.1478 13.2287 13.2287 13.6196 13.6196 13.9099 13.9099 14.3254 14.3254 14.6542 14.6542 15.1061 15.1061 15.2670 15.2670 15.5219 15.5219 15.6840 15.6840 15.9575 15.9575 16.5448 16.5448 16.8783 16.8783 17.1294 17.1294 17.8982 17.8982 18.4663 18.4663 19.0995 19.0995 19.8927 19.8927 19.9822 19.9822 20.8243 20.8243 20.9023 20.9023 22.5914 22.5914 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 0.0000 0.0000 0.0000 0.0000 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 0.2857-0.0000 ( 3356 PWs) bands (ev): 1.8847 1.8847 1.8896 1.8896 2.3353 2.3353 2.3367 2.3367 2.3487 2.3487 3.1613 3.1613 7.7620 7.7620 8.3794 8.3794 9.3168 9.3168 9.6274 9.6274 10.5282 10.5282 10.8526 10.8526 11.2452 11.2452 11.3199 11.3199 11.6132 11.6132 11.7245 11.7245 12.0541 12.0541 12.1414 12.1414 12.4654 12.4654 13.2677 13.2677 13.6483 13.6483 13.7898 13.7898 14.1995 14.1995 14.3836 14.3836 14.6357 14.6357 14.7444 14.7444 14.8721 14.8721 15.0594 15.0594 15.2649 15.2649 15.4042 15.4042 15.6585 15.6585 15.9301 15.9301 16.2884 16.2884 16.7246 16.7246 18.2452 18.2452 18.9140 18.9140 19.1498 19.1498 20.7045 20.7045 21.5777 21.5777 22.2670 22.2670 22.6458 22.6458 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 0.0000 0.0000 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 0.2857 0.1465 ( 3363 PWs) bands (ev): 1.8846 1.8846 1.8894 1.8894 2.3347 2.3347 2.3364 2.3364 2.3489 2.3489 3.1995 3.1995 7.5420 7.5420 8.5383 8.5383 9.2418 9.2418 9.5984 9.5984 10.7622 10.7622 10.9828 10.9828 11.2018 11.2018 11.2405 11.2405 11.6338 11.6338 11.7321 11.7321 12.1808 12.1808 12.2671 12.2671 12.6642 12.6642 12.8994 12.8994 13.2031 13.2031 13.8497 13.8497 13.8785 13.8785 14.2443 14.2443 14.3577 14.3577 14.6851 14.6851 14.9203 14.9203 15.1671 15.1671 15.3026 15.3026 15.7005 15.7005 15.7580 15.7580 16.2333 16.2333 16.4381 16.4381 16.7187 16.7187 17.9158 17.9158 19.4170 19.4170 19.5912 19.5912 20.5032 20.5032 21.5592 21.5592 22.0966 22.0966 22.5801 22.5801 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 0.0000 0.0000 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 0.2857-0.2930 ( 3348 PWs) bands (ev): 1.8845 1.8845 1.8894 1.8894 2.3338 2.3338 2.3365 2.3365 2.3491 2.3491 3.2392 3.2392 7.3502 7.3502 8.8177 8.8177 9.0359 9.0359 9.5653 9.5653 10.8050 10.8050 11.2197 11.2197 11.2881 11.2881 11.3367 11.3367 11.5581 11.5581 11.6571 11.6571 12.2759 12.2759 12.3922 12.3922 12.6924 12.6924 12.7998 12.7998 13.0553 13.0553 13.5049 13.5049 13.6543 13.6543 13.9010 13.9010 14.4010 14.4010 14.6572 14.6572 14.8229 14.8229 15.2661 15.2661 15.4243 15.4243 15.8734 15.8734 16.1191 16.1191 16.1524 16.1524 16.3226 16.3226 17.0084 17.0084 17.9101 17.9101 19.5641 19.5641 20.3243 20.3243 20.6207 20.6207 20.9560 20.9560 21.3651 21.3651 23.0004 23.0004 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 0.0000 0.0000 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 0.4286-0.0000 ( 3380 PWs) bands (ev): 1.8877 1.8877 1.8973 1.8973 2.3375 2.3375 2.3407 2.3407 2.3615 2.3615 3.4545 3.4545 8.1420 8.1420 9.1633 9.1633 9.4859 9.4859 9.7359 9.7359 9.8053 9.8053 10.8166 10.8166 11.2421 11.2421 11.8062 11.8062 11.8592 11.8592 12.0726 12.0726 12.1623 12.1623 12.4866 12.4866 12.6012 12.6012 12.8724 12.8724 13.3122 13.3122 13.3739 13.3739 13.6914 13.6914 13.8930 13.8930 13.9948 13.9948 14.1864 14.1864 14.7734 14.7734 14.9167 14.9167 15.0053 15.0053 15.2169 15.2169 15.3383 15.3383 15.9290 15.9290 16.3265 16.3265 16.5897 16.5897 17.4716 17.4716 18.3939 18.3939 19.6569 19.6569 20.7989 20.7989 21.8771 21.8771 22.3241 22.3241 22.7742 22.7742 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 0.0004 0.0004 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 0.4286 0.1465 ( 3368 PWs) bands (ev): 1.8875 1.8875 1.8972 1.8972 2.3365 2.3365 2.3408 2.3408 2.3617 2.3617 3.4782 3.4782 8.2434 8.2434 8.8257 8.8257 9.3670 9.3670 9.6872 9.6872 10.1769 10.1769 11.0932 11.0932 11.3460 11.3460 11.7312 11.7312 11.8823 11.8823 12.1343 12.1343 12.2470 12.2470 12.3955 12.3955 12.5450 12.5450 12.8071 12.8071 13.0765 13.0765 13.3502 13.3502 13.6014 13.6014 13.7878 13.7878 13.9204 13.9204 14.0215 14.0215 14.5614 14.5614 14.7549 14.7549 15.1863 15.1863 15.2413 15.2413 15.5081 15.5081 15.7547 15.7547 16.1681 16.1681 16.6691 16.6691 17.9432 17.9432 19.0058 19.0058 20.2382 20.2382 20.7195 20.7195 21.5930 21.5930 22.0989 22.0989 23.0003 23.0003 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 0.0000 0.0000 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 0.4286-0.2930 ( 3366 PWs) bands (ev): 1.8873 1.8873 1.8971 1.8971 2.3354 2.3354 2.3409 2.3409 2.3618 2.3618 3.5024 3.5024 8.3221 8.3221 8.7238 8.7238 9.1285 9.1285 9.6398 9.6398 10.5895 10.5895 11.3270 11.3270 11.5737 11.5737 11.7011 11.7011 11.8128 11.8128 12.0021 12.0021 12.1535 12.1535 12.2745 12.2745 12.4725 12.4725 12.8043 12.8043 13.0457 13.0457 13.2434 13.2434 13.5789 13.5789 13.7570 13.7570 13.7800 13.7800 14.0222 14.0222 14.4823 14.4823 14.6288 14.6288 15.2385 15.2385 15.3019 15.3019 15.5049 15.5049 15.6803 15.6803 15.7444 15.7444 16.8415 16.8415 18.8410 18.8410 19.8262 19.8262 20.1672 20.1672 20.8431 20.8431 21.0600 21.0600 21.9438 21.9438 23.0691 23.0691 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 0.0000 0.0000 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 = 0.1429 0.1429-0.0000 ( 3365 PWs) bands (ev): 1.8798 1.8798 1.8852 1.8852 2.3312 2.3312 2.3341 2.3341 2.3397 2.3397 2.9605 2.9605 7.5696 7.5696 7.9459 7.9459 9.2102 9.2102 9.5697 9.5697 10.7648 10.7648 10.9111 10.9111 10.9978 10.9978 11.1731 11.1731 11.3860 11.3860 11.5407 11.5407 11.8962 11.8962 11.9669 11.9669 12.7889 12.7889 13.5460 13.5460 13.8930 13.8930 14.1728 14.1728 14.4150 14.4150 14.6013 14.6013 14.7204 14.7204 14.9654 14.9654 15.0932 15.0932 15.2710 15.2710 15.6344 15.6344 15.6533 15.6533 15.8644 15.8644 16.1491 16.1491 16.2710 16.2710 17.1018 17.1018 17.9565 17.9565 18.9191 18.9191 20.2563 20.2563 20.6879 20.6879 21.4469 21.4469 21.9637 21.9637 22.3998 22.3998 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 0.0000 0.0000 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 = 0.1429 0.1429 0.1465 ( 3346 PWs) bands (ev): 1.8799 1.8799 1.8850 1.8850 2.3314 2.3314 2.3337 2.3337 2.3395 2.3395 3.0095 3.0095 7.1554 7.1554 8.2934 8.2934 9.1895 9.1895 9.5815 9.5815 10.6745 10.6745 10.8934 10.8934 11.0776 11.0776 11.2985 11.2985 11.3770 11.3770 11.6257 11.6257 12.0316 12.0316 12.1862 12.1862 12.7160 12.7160 13.2684 13.2684 13.6062 13.6062 13.8605 13.8605 14.1887 14.1887 14.3291 14.3291 14.6779 14.6779 14.9956 14.9956 15.1156 15.1156 15.2647 15.2647 15.6582 15.6582 15.8084 15.8084 16.0142 16.0142 16.4898 16.4898 16.9496 16.9496 17.1705 17.1705 18.2864 18.2864 19.0569 19.0569 19.7198 19.7198 20.2122 20.2122 20.6804 20.6804 22.4478 22.4478 22.8421 22.8421 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 0.0000 0.0000 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 = 0.1429 0.1429-0.2930 ( 3348 PWs) bands (ev): 1.8801 1.8801 1.8848 1.8848 2.3315 2.3315 2.3333 2.3333 2.3393 2.3393 3.0611 3.0611 6.8905 6.8905 8.5541 8.5541 9.1201 9.1201 9.5872 9.5872 10.4706 10.4706 10.9311 10.9311 11.2309 11.2309 11.2648 11.2648 11.5882 11.5882 11.7965 11.7965 12.1945 12.1945 12.3405 12.3405 12.7629 12.7629 12.8835 12.8835 13.2825 13.2825 13.4074 13.4074 13.8448 13.8448 14.1812 14.1812 14.8972 14.8972 15.0510 15.0510 15.2319 15.2319 15.4172 15.4172 15.6852 15.6852 15.8791 15.8791 16.1022 16.1022 16.5303 16.5303 17.1427 17.1427 18.0622 18.0622 18.6459 18.6459 18.8774 18.8774 19.1304 19.1304 19.4973 19.4973 21.1186 21.1186 21.2856 21.2856 23.1633 23.1633 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2857-0.0000 ( 3359 PWs) bands (ev): 1.8839 1.8839 1.8913 1.8913 2.3328 2.3328 2.3402 2.3402 2.3498 2.3498 3.2748 3.2748 7.7993 7.7993 8.5680 8.5680 9.1929 9.1929 9.4895 9.4895 10.8179 10.8179 10.9250 10.9250 11.2579 11.2579 11.3667 11.3667 11.8099 11.8099 11.8628 11.8628 12.0105 12.0105 12.1955 12.1955 12.4563 12.4563 13.0833 13.0833 13.4935 13.4935 13.6518 13.6518 14.1233 14.1233 14.2594 14.2594 14.4508 14.4508 14.6144 14.6144 14.8342 14.8342 14.9712 14.9712 15.3327 15.3327 15.4816 15.4816 15.7003 15.7003 15.9000 15.9000 16.3084 16.3084 16.9476 16.9476 18.3678 18.3678 18.4588 18.4588 19.2421 19.2421 19.9350 19.9350 21.7388 21.7388 22.3941 22.3941 23.1265 23.1265 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 0.0000 0.0000 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 = 0.1429 0.2857 0.1465 ( 3350 PWs) bands (ev): 1.8838 1.8838 1.8911 1.8911 2.3323 2.3323 2.3399 2.3399 2.3500 2.3500 3.3051 3.3051 7.6840 7.6840 8.6557 8.6557 9.1577 9.1577 9.5356 9.5356 10.9339 10.9339 11.0341 11.0341 11.1374 11.1374 11.4246 11.4246 11.6750 11.6750 11.7592 11.7592 12.0744 12.0744 12.2964 12.2964 12.5494 12.5494 12.9728 12.9728 13.2939 13.2939 13.5455 13.5455 13.8589 13.8589 14.0561 14.0561 14.2665 14.2665 14.6311 14.6311 14.8987 14.8987 15.1476 15.1476 15.3470 15.3470 15.6298 15.6298 15.7669 15.7669 16.2865 16.2865 16.6301 16.6301 16.8310 16.8310 18.0903 18.0903 18.7870 18.7870 19.4577 19.4577 20.2005 20.2005 21.0218 21.0218 22.4711 22.4711 22.8403 22.8403 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 0.0000 0.0000 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 = 0.1429 0.2857-0.2930 ( 3364 PWs) bands (ev): 1.8837 1.8837 1.8908 1.8908 2.3316 2.3316 2.3395 2.3395 2.3501 2.3501 3.3361 3.3361 7.5644 7.5644 8.8750 8.8750 9.0086 9.0086 9.5740 9.5740 10.8768 10.8768 11.1201 11.1201 11.2258 11.2258 11.5160 11.5160 11.5671 11.5671 11.7051 11.7051 12.1920 12.1920 12.2899 12.2899 12.6280 12.6280 12.9135 12.9135 12.9753 12.9753 13.3798 13.3798 13.6211 13.6211 13.9930 13.9930 14.1477 14.1477 14.7245 14.7245 14.8814 14.8814 15.2133 15.2133 15.3972 15.3972 15.8156 15.8156 15.9088 15.9088 16.4134 16.4134 16.7413 16.7413 17.0117 17.0117 18.0632 18.0632 19.2046 19.2046 19.5630 19.5630 20.0905 20.0905 20.7317 20.7317 21.2875 21.2875 23.4600 23.4600 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 0.0000 0.0000 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 = 0.1429 0.4286-0.0000 ( 3370 PWs) bands (ev): 1.8874 1.8874 1.8958 1.8958 2.3342 2.3342 2.3430 2.3430 2.3602 2.3602 3.5508 3.5508 8.1592 8.1592 9.0366 9.0366 9.3159 9.3159 9.4818 9.4818 10.5604 10.5604 10.8878 10.8878 11.2049 11.2049 11.7816 11.7816 11.9169 11.9169 12.0247 12.0247 12.2796 12.2796 12.3184 12.3184 12.5808 12.5808 12.7327 12.7327 13.1547 13.1547 13.3565 13.3565 13.7810 13.7810 13.9154 13.9154 14.1005 14.1005 14.4440 14.4440 14.6668 14.6668 14.8814 14.8814 15.2014 15.2014 15.4109 15.4109 15.5043 15.5043 15.8691 15.8691 16.1461 16.1461 16.7799 16.7799 17.4553 17.4553 18.3860 18.3860 18.7847 18.7847 20.4227 20.4227 22.0665 22.0665 22.3592 22.3592 22.6176 22.6176 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 0.0015 0.0015 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 = 0.1429 0.4286 0.1465 ( 3367 PWs) bands (ev): 1.8870 1.8870 1.8956 1.8956 2.3333 2.3333 2.3430 2.3430 2.3603 2.3603 3.5676 3.5676 8.2812 8.2812 8.9153 8.9153 9.2381 9.2381 9.4920 9.4920 10.5916 10.5916 11.1372 11.1372 11.2483 11.2483 11.6857 11.6857 11.8773 11.8773 12.0638 12.0638 12.1935 12.1935 12.4080 12.4080 12.5658 12.5658 12.7175 12.7175 12.9934 12.9934 13.1900 13.1900 13.6683 13.6683 13.8338 13.8338 14.0570 14.0570 14.3398 14.3398 14.7139 14.7139 14.8235 14.8235 15.2221 15.2221 15.3863 15.3863 15.5832 15.5832 15.7606 15.7606 16.2363 16.2363 16.6171 16.6171 17.8912 17.8912 18.9585 18.9585 19.2627 19.2627 20.6209 20.6209 21.3529 21.3529 21.9470 21.9470 22.7514 22.7514 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 0.0000 0.0000 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 = 0.1429 0.4286-0.2930 ( 3366 PWs) bands (ev): 1.8867 1.8867 1.8955 1.8955 2.3323 2.3323 2.3428 2.3428 2.3604 2.3604 3.5846 3.5846 8.4978 8.4978 8.6873 8.6873 9.1950 9.1950 9.4885 9.4885 10.6898 10.6898 11.2423 11.2423 11.5084 11.5084 11.6201 11.6201 11.7266 11.7266 12.0787 12.0787 12.1121 12.1121 12.3508 12.3508 12.4729 12.4729 12.5845 12.5845 13.0573 13.0573 13.1550 13.1550 13.6196 13.6196 13.8168 13.8168 13.9132 13.9132 14.3376 14.3376 14.5719 14.5719 14.8064 14.8064 15.3062 15.3062 15.4087 15.4087 15.5148 15.5148 15.7576 15.7576 15.9671 15.9671 16.7629 16.7629 18.7443 18.7443 19.5735 19.5735 19.8027 19.8027 20.3192 20.3192 20.6589 20.6589 21.4123 21.4123 22.7266 22.7266 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 0.0000 0.0000 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 = 0.2857 0.2857-0.0000 ( 3359 PWs) bands (ev): 1.8843 1.8843 1.8928 1.8928 2.3287 2.3287 2.3457 2.3457 2.3539 2.3539 3.5439 3.5439 7.9119 7.9119 9.0446 9.0446 9.0626 9.0626 9.2880 9.2880 10.8792 10.8792 11.2729 11.2729 11.4443 11.4443 11.5691 11.5691 11.7682 11.7682 12.0285 12.0285 12.0602 12.0602 12.3454 12.3454 12.5588 12.5588 12.6787 12.6787 13.2280 13.2280 13.3272 13.3272 13.9136 13.9136 14.2754 14.2754 14.3855 14.3855 14.5290 14.5290 14.5947 14.5947 14.8717 14.8717 15.2421 15.2421 15.5237 15.5237 15.7390 15.7390 15.9439 15.9439 16.3378 16.3378 17.1190 17.1190 18.0602 18.0602 18.3979 18.3979 18.7884 18.7884 19.1280 19.1280 21.4100 21.4100 21.5131 21.5131 23.1338 23.1339 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 0.0000 0.0000 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 = 0.2857 0.2857 0.1465 ( 3350 PWs) bands (ev): 1.8841 1.8841 1.8925 1.8925 2.3281 2.3281 2.3450 2.3450 2.3541 2.3541 3.5578 3.5578 8.0126 8.0126 8.8724 8.8724 9.1691 9.1691 9.3477 9.3477 10.9803 10.9803 11.1953 11.1953 11.3978 11.3978 11.5489 11.5489 11.6405 11.6405 11.8487 11.8487 12.0198 12.0198 12.4083 12.4083 12.5929 12.5929 12.6657 12.6657 13.1174 13.1174 13.4067 13.4067 13.8301 13.8301 14.0531 14.0531 14.2842 14.2842 14.4883 14.4883 14.7476 14.7476 14.8981 14.8981 15.3763 15.3763 15.5959 15.5959 15.8031 15.8031 16.1115 16.1115 16.5796 16.5796 16.9463 16.9463 18.2713 18.2713 18.3960 18.3960 18.6817 18.6817 19.4571 19.4571 21.4105 21.4105 22.0434 22.0434 22.2080 22.2080 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 0.0000 0.0000 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 = 0.2857 0.2857-0.2930 ( 3352 PWs) bands (ev): 1.8838 1.8838 1.8922 1.8922 2.3275 2.3275 2.3444 2.3444 2.3543 2.3543 3.5718 3.5718 8.1470 8.1470 8.7208 8.7208 9.2349 9.2349 9.4162 9.4162 10.9351 10.9351 11.0038 11.0038 11.3887 11.3887 11.5936 11.5936 11.6607 11.6607 11.9563 11.9563 12.0985 12.0985 12.2475 12.2475 12.5359 12.5359 12.6625 12.6625 12.8647 12.8647 13.3513 13.3513 13.7312 13.7312 13.8788 13.8788 14.3269 14.3269 14.4905 14.4905 14.9096 14.9096 15.0808 15.0808 15.4424 15.4424 15.7198 15.7198 15.8455 15.8455 16.0090 16.0090 16.6433 16.6433 17.1304 17.1304 18.1674 18.1674 18.5902 18.5902 18.9052 18.9052 20.0386 20.0386 20.4133 20.4133 21.0259 21.0259 23.1023 23.1023 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 0.0000 0.0000 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 = 0.2857 0.4286-0.0000 ( 3350 PWs) bands (ev): 1.8863 1.8863 1.8920 1.8920 2.3260 2.3260 2.3467 2.3467 2.3603 2.3603 3.7743 3.7743 8.1967 8.1967 8.7306 8.7306 9.0844 9.0844 9.8120 9.8120 10.9833 10.9833 11.0889 11.0889 11.2521 11.2521 11.6060 11.6060 11.8536 11.8536 12.0849 12.0849 12.2497 12.2497 12.4317 12.4317 12.5852 12.5852 12.6662 12.6662 13.0570 13.0570 13.3558 13.3558 13.8323 13.8323 14.0671 14.0671 14.2508 14.2508 14.4392 14.4392 14.7616 14.7616 14.9347 14.9347 15.4267 15.4267 15.6144 15.6144 15.7988 15.7988 15.8771 15.8771 16.1412 16.1412 16.8806 16.8806 17.2590 17.2590 18.1692 18.1692 18.3314 18.3314 19.1543 19.1543 21.0705 21.0705 21.6962 21.6962 21.9987 21.9987 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 0.9996 0.9996 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 = 0.2857 0.4286 0.1465 ( 3360 PWs) bands (ev): 1.8858 1.8858 1.8918 1.8918 2.3252 2.3252 2.3463 2.3463 2.3603 2.3603 3.7790 3.7790 8.3396 8.3396 8.8222 8.8222 9.0342 9.0342 9.7151 9.7151 10.9714 10.9714 11.0812 11.0812 11.3057 11.3057 11.5387 11.5387 11.8458 11.8458 11.9468 11.9468 12.0538 12.0538 12.4527 12.4527 12.5614 12.5614 12.8660 12.8660 13.0986 13.0986 13.3012 13.3012 13.7916 13.7916 14.0334 14.0334 14.1825 14.1825 14.4468 14.4468 14.6380 14.6380 14.9748 14.9748 15.2504 15.2504 15.6509 15.6509 15.7095 15.7095 15.8386 15.8386 16.2506 16.2506 16.5775 16.5775 17.7225 17.7225 18.4502 18.4502 18.7811 18.7811 19.4259 19.4259 20.9650 20.9650 21.1511 21.1511 22.2965 22.2965 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 0.0000 0.0000 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 = 0.2857 0.4286-0.2930 ( 3368 PWs) bands (ev): 1.8852 1.8852 1.8917 1.8917 2.3245 2.3245 2.3459 2.3459 2.3603 2.3603 3.7837 3.7837 8.5700 8.5700 8.8395 8.8395 8.9971 8.9971 9.6002 9.6002 10.8663 10.8663 11.0214 11.0214 11.3196 11.3196 11.7135 11.7135 11.8385 11.8385 11.9160 11.9160 12.0229 12.0229 12.3580 12.3580 12.4509 12.4509 12.8395 12.8395 13.0115 13.0115 13.3738 13.3738 13.8139 13.8139 13.9732 13.9732 14.0767 14.0767 14.5033 14.5033 14.6778 14.6778 14.9354 14.9354 15.2583 15.2583 15.4712 15.4712 15.6633 15.6633 15.7529 15.7529 16.2087 16.2087 16.7035 16.7035 17.9422 17.9422 18.8689 18.8689 19.1737 19.1737 19.6819 19.6819 20.7661 20.7661 21.0270 21.0270 21.7850 21.7850 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 0.0000 0.0000 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 = 0.4286 0.4286-0.0000 ( 3349 PWs) bands (ev): 1.8857 1.8857 1.8880 1.8880 2.3190 2.3190 2.3473 2.3473 2.3638 2.3638 3.9598 3.9598 8.3259 8.3259 8.5614 8.5614 8.8577 8.8577 10.3063 10.3063 10.7854 10.7854 10.9678 10.9678 11.3394 11.3394 11.4659 11.4659 11.7205 11.7205 12.1232 12.1232 12.4384 12.4384 12.6390 12.6390 12.8112 12.8112 12.9424 12.9424 13.0253 13.0253 13.3747 13.3747 13.7475 13.7475 14.2175 14.2175 14.4505 14.4505 14.5998 14.5998 14.6699 14.6699 15.0236 15.0236 15.2181 15.2181 15.5212 15.5212 15.8958 15.8958 16.0042 16.0042 16.4034 16.4034 16.6981 16.6981 17.1879 17.1879 17.8064 17.8064 18.2625 18.2625 18.5161 18.5161 20.4451 20.4451 21.0966 21.0966 21.3806 21.3807 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 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 = 0.4286 0.4286 0.1465 ( 3356 PWs) bands (ev): 1.8850 1.8850 1.8880 1.8880 2.3184 2.3184 2.3468 2.3468 2.3636 2.3636 3.9609 3.9609 8.3974 8.3974 8.5871 8.5871 8.9156 8.9156 10.2911 10.2911 10.8574 10.8574 10.9711 10.9711 11.2387 11.2387 11.4691 11.4691 11.6664 11.6664 11.8112 11.8112 12.5238 12.5238 12.7097 12.7097 12.8275 12.8275 13.1367 13.1367 13.2329 13.2329 13.5379 13.5379 13.8214 13.8214 13.9614 13.9614 14.1137 14.1137 14.3548 14.3548 14.5562 14.5562 14.8014 14.8014 15.0679 15.0679 15.4569 15.4569 15.8702 15.8702 15.9244 15.9244 16.2368 16.2368 16.8666 16.8666 17.6611 17.6611 18.0180 18.0180 18.3549 18.3549 18.5960 18.5960 20.7596 20.7597 21.1573 21.1573 21.9537 21.9538 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 0.0000 0.0000 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 = 0.4286 0.4286-0.2930 ( 3354 PWs) bands (ev): 1.8843 1.8843 1.8880 1.8880 2.3177 2.3177 2.3464 2.3464 2.3636 2.3636 3.9619 3.9619 8.4677 8.4677 8.6246 8.6246 8.9750 8.9750 10.2917 10.2917 10.8813 10.8813 10.9163 10.9163 11.0125 11.0125 11.5766 11.5766 11.7614 11.7614 11.8931 11.8931 12.4222 12.4222 12.7040 12.7040 12.7534 12.7534 12.9776 12.9776 13.3680 13.3680 13.6589 13.6589 13.8370 13.8370 13.8495 13.8495 14.0456 14.0456 14.3205 14.3205 14.4133 14.4133 14.8858 14.8858 14.9711 14.9711 15.2122 15.2122 15.4575 15.4575 15.8785 15.8785 16.3372 16.3372 16.9789 16.9789 17.8426 17.8426 18.2535 18.2535 18.4018 18.4018 18.7371 18.7371 21.2937 21.2937 21.7374 21.7374 22.2832 22.2832 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 0.0000 0.0000 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 17.3666 ev ! total energy = -511.08752926 Ry Harris-Foulkes estimate = -511.08752926 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.76759715 Ry hartree contribution = 86.10170148 Ry xc contribution = -167.30574946 Ry ewald contribution = -421.11585231 Ry smearing contrib. (-TS) = -0.00003181 Ry convergence has been achieved in 10 iterations Writing output data file GaPPt5.save init_run : 2.04s CPU 2.17s WALL ( 1 calls) electrons : 58.87s CPU 59.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.64s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 48.72s CPU 49.55s WALL ( 11 calls) sum_band : 8.48s CPU 8.59s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.66s CPU 1.72s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 690 calls) cegterg : 46.40s CPU 47.12s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.63s WALL ( 330 calls) addusdens : 1.33s CPU 1.34s WALL ( 11 calls) Called by *egterg: h_psi : 23.68s CPU 24.22s WALL ( 1342 calls) s_psi : 3.49s CPU 3.46s WALL ( 1342 calls) g_psi : 0.05s CPU 0.06s WALL ( 982 calls) cdiaghg : 15.54s CPU 15.68s WALL ( 1282 calls) cegterg:over : 1.78s CPU 1.87s WALL ( 982 calls) cegterg:upda : 1.26s CPU 1.28s WALL ( 982 calls) cegterg:last : 0.44s CPU 0.47s WALL ( 330 calls) cdiaghg:chol : 1.02s CPU 0.94s WALL ( 1282 calls) cdiaghg:inve : 0.62s CPU 0.65s WALL ( 1282 calls) cdiaghg:para : 1.25s CPU 1.18s WALL ( 2564 calls) Called by h_psi: h_psi:vloc : 16.50s CPU 16.89s WALL ( 1342 calls) h_psi:vnl : 7.08s CPU 7.24s WALL ( 1342 calls) add_vuspsi : 4.12s CPU 4.14s WALL ( 1342 calls) General routines calbec : 4.02s CPU 4.17s WALL ( 1672 calls) fft : 0.13s CPU 0.12s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 17.50s CPU 17.81s WALL ( 364044 calls) interpolate : 0.05s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 8.94s CPU 9.22s WALL ( 364467 calls) PWSCF : 1m 5.22s CPU 1m 7.74s WALL This run was terminated on: 19: 0: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=