Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:44:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 35 20 6 1999 874 144 Max 36 21 7 2007 894 149 Sum 1261 723 221 72161 31811 5259 bravais-lattice index = 14 lattice parameter (alat) = 5.5061 a.u. unit-cell volume = 732.9241 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.506095 celldm(2)= 1.620723 celldm(3)= 2.709064 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 1.620723 0.000000 ) a(3) = ( 0.000000 0.000000 2.709064 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.617009 -0.000000 ) b(3) = ( 0.000000 0.000000 0.369131 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3545320 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3545320 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3545320 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3545320 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1230437), wk = 0.0166667 k( 3) = ( 0.0000000 0.1234017 -0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.1234017 0.1230437), wk = 0.0333333 k( 5) = ( 0.0000000 0.2468035 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.2468035 0.1230437), wk = 0.0333333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0166667 k( 8) = ( 0.1250000 -0.0000000 0.1230437), wk = 0.0333333 k( 9) = ( 0.1250000 0.1234017 -0.0000000), wk = 0.0333333 k( 10) = ( 0.1250000 0.1234017 0.1230437), wk = 0.0666667 k( 11) = ( 0.1250000 0.2468035 -0.0000000), wk = 0.0333333 k( 12) = ( 0.1250000 0.2468035 0.1230437), wk = 0.0666667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0166667 k( 14) = ( 0.2500000 -0.0000000 0.1230437), wk = 0.0333333 k( 15) = ( 0.2500000 0.1234017 -0.0000000), wk = 0.0333333 k( 16) = ( 0.2500000 0.1234017 0.1230437), wk = 0.0666667 k( 17) = ( 0.2500000 0.2468035 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2500000 0.2468035 0.1230437), wk = 0.0666667 k( 19) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3750000 -0.0000000 0.1230437), wk = 0.0333333 k( 21) = ( 0.3750000 0.1234017 -0.0000000), wk = 0.0333333 k( 22) = ( 0.3750000 0.1234017 0.1230437), wk = 0.0666667 k( 23) = ( 0.3750000 0.2468035 -0.0000000), wk = 0.0333333 k( 24) = ( 0.3750000 0.2468035 0.1230437), wk = 0.0666667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 26) = ( -0.5000000 0.0000000 0.1230437), wk = 0.0166667 k( 27) = ( -0.5000000 0.1234017 0.0000000), wk = 0.0166667 k( 28) = ( -0.5000000 0.1234017 0.1230437), wk = 0.0333333 k( 29) = ( -0.5000000 0.2468035 0.0000000), wk = 0.0166667 k( 30) = ( -0.5000000 0.2468035 0.1230437), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0166667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0166667 k( 8) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0333333 k( 9) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.1250000 0.2000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.1250000 0.4000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0166667 k( 14) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 15) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0333333 k( 21) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0333333 k( 22) = ( 0.3750000 0.2000000 0.3333333), wk = 0.0666667 k( 23) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0333333 k( 24) = ( 0.3750000 0.4000000 0.3333333), wk = 0.0666667 k( 25) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0166667 k( 27) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0166667 k( 28) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 30) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 Dense grid: 72161 G-vectors FFT dimensions: ( 32, 54, 90) Smooth grid: 31811 G-vectors FFT dimensions: ( 25, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 238, 80) NL pseudopotentials 0.33 Mb ( 119, 180) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2007) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 238, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.44 Mb ( 180, 2, 80) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 65.99813, renormalised to 66.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 33.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.8 secs total energy = -461.79443897 Ry Harris-Foulkes estimate = -463.84708491 Ry estimated scf accuracy < 2.69260963 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 3.9 total cpu time spent up to now is 14.5 secs total energy = -462.10396996 Ry Harris-Foulkes estimate = -464.69913991 Ry estimated scf accuracy < 6.00911372 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 3.9 total cpu time spent up to now is 19.3 secs total energy = -463.06917680 Ry Harris-Foulkes estimate = -463.31757403 Ry estimated scf accuracy < 0.68584175 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.4 secs total energy = -463.29674628 Ry Harris-Foulkes estimate = -463.30206497 Ry estimated scf accuracy < 0.01694276 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 6.3 total cpu time spent up to now is 31.6 secs total energy = -463.29894774 Ry Harris-Foulkes estimate = -463.30238335 Ry estimated scf accuracy < 0.00702581 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.3 total cpu time spent up to now is 35.9 secs total energy = -463.30050146 Ry Harris-Foulkes estimate = -463.30080344 Ry estimated scf accuracy < 0.00071683 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 4.5 total cpu time spent up to now is 41.8 secs total energy = -463.30078359 Ry Harris-Foulkes estimate = -463.30083112 Ry estimated scf accuracy < 0.00012209 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 2.7 total cpu time spent up to now is 45.9 secs total energy = -463.30080254 Ry Harris-Foulkes estimate = -463.30080459 Ry estimated scf accuracy < 0.00000505 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 4.2 total cpu time spent up to now is 52.9 secs total energy = -463.30081075 Ry Harris-Foulkes estimate = -463.30081313 Ry estimated scf accuracy < 0.00000857 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 56.2 secs total energy = -463.30081013 Ry Harris-Foulkes estimate = -463.30081112 Ry estimated scf accuracy < 0.00000239 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 61.3 secs total energy = -463.30081110 Ry Harris-Foulkes estimate = -463.30081124 Ry estimated scf accuracy < 0.00000041 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 1.2 total cpu time spent up to now is 64.6 secs total energy = -463.30081110 Ry Harris-Foulkes estimate = -463.30081113 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-11, avg # of iterations = 3.4 total cpu time spent up to now is 70.6 secs total energy = -463.30081115 Ry Harris-Foulkes estimate = -463.30081116 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 1.0 total cpu time spent up to now is 73.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3971 PWs) bands (ev): -13.5622 -13.5622 -13.1366 -13.1366 -11.6504 -11.6504 -11.4257 -11.4257 -11.1748 -11.1748 -10.7175 -10.7175 -1.5858 -1.5858 0.0914 0.0914 0.2468 0.2468 1.7147 1.7147 2.0768 2.0768 2.1131 2.1131 2.5350 2.5350 2.7132 2.7132 2.7200 2.7200 2.7421 2.7421 2.8338 2.8338 3.1423 3.1423 4.6838 4.6838 4.7047 4.7047 4.7087 4.7087 4.8729 4.8729 5.3025 5.3025 5.5308 5.5308 5.5462 5.5462 5.7197 5.7197 6.0040 6.0040 6.0195 6.0195 6.4836 6.4836 6.6396 6.6396 6.8331 6.8331 6.9305 6.9305 8.4908 8.4908 8.7332 8.7332 9.3823 9.3823 11.1975 11.1975 12.9365 12.9365 13.4165 13.4165 14.3260 14.3260 15.6899 15.6899 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 0.0000 0.0000 0.0000 0.0000 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 0.1230 ( 3988 PWs) bands (ev): -13.4743 -13.4743 -13.2663 -13.2663 -11.5637 -11.5637 -11.4611 -11.4611 -11.0686 -11.0686 -10.8351 -10.8351 -1.3369 -1.3369 -0.6725 -0.6725 0.8378 0.8378 1.3248 1.3248 2.0861 2.0861 2.1038 2.1038 2.5704 2.5704 2.7344 2.7344 2.7490 2.7490 2.8035 2.8035 3.4210 3.4210 3.4625 3.4625 4.2889 4.2889 4.5076 4.5076 4.7076 4.7076 4.7093 4.7093 5.2387 5.2387 5.2694 5.2694 5.6596 5.6596 5.7015 5.7015 6.0113 6.0113 6.0183 6.0183 6.5695 6.5695 6.7038 6.7038 6.7905 6.7905 6.8800 6.8800 8.5509 8.5509 8.6722 8.6722 9.9112 9.9112 10.8493 10.8493 12.8639 12.8639 13.2210 13.2210 15.0224 15.0224 15.9639 15.9648 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 0.0000 0.0000 0.0000 0.0000 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 0.1234-0.0000 ( 3971 PWs) bands (ev): -13.4986 -13.4986 -13.1283 -13.1283 -11.5797 -11.5797 -11.5512 -11.5512 -11.1601 -11.1601 -10.8005 -10.8005 -1.4919 -1.4919 -0.0042 -0.0042 0.1324 0.1324 1.8420 1.8420 1.9722 1.9722 2.2107 2.2107 2.2946 2.2946 2.6969 2.6969 2.8778 2.8778 2.8845 2.8845 3.0074 3.0074 3.5809 3.5809 4.4692 4.4692 4.5966 4.5966 4.6653 4.6653 4.7591 4.7591 4.8405 4.8405 5.4385 5.4385 5.6196 5.6196 5.7306 5.7306 6.0135 6.0135 6.0193 6.0193 6.5448 6.5448 6.7590 6.7590 6.8317 6.8317 7.0782 7.0782 8.4650 8.4650 8.7008 8.7008 9.8969 9.8969 11.2220 11.2220 12.9913 12.9913 13.4334 13.4334 14.2504 14.2504 15.5498 15.5498 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 0.0000 0.0000 0.0000 0.0000 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 0.1234 0.1230 ( 3956 PWs) bands (ev): -13.4197 -13.4197 -13.2374 -13.2374 -11.5545 -11.5545 -11.5357 -11.5357 -11.0785 -11.0785 -10.8922 -10.8922 -1.2900 -1.2900 -0.7220 -0.7220 0.7885 0.7885 1.3719 1.3719 2.0209 2.0209 2.1369 2.1369 2.7577 2.7577 2.8387 2.8387 2.8589 2.8589 2.9251 2.9251 3.0545 3.0545 3.7990 3.7990 3.9374 3.9374 4.5484 4.5484 4.6864 4.6864 4.7345 4.7345 4.9913 4.9913 5.2901 5.2901 5.6351 5.6351 5.6863 5.6863 6.0133 6.0133 6.0167 6.0167 6.5813 6.5813 6.6751 6.6751 6.8776 6.8776 7.0094 7.0094 8.5249 8.5249 8.6428 8.6428 10.3111 10.3111 11.0049 11.0049 12.9336 12.9336 13.2276 13.2276 14.8160 14.8160 15.5249 15.5249 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 0.0000 0.0000 0.0000 0.0000 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 0.2468-0.0000 ( 3964 PWs) bands (ev): -13.3734 -13.3734 -13.1250 -13.1250 -11.7427 -11.7427 -11.4099 -11.4099 -11.1619 -11.1619 -10.9874 -10.9874 -1.3458 -1.3458 -0.1520 -0.1520 -0.0037 -0.0037 1.8948 1.8948 1.9333 1.9333 2.2832 2.2832 2.4262 2.4262 2.6613 2.6613 2.9593 2.9593 3.2739 3.2739 3.3134 3.3134 3.7769 3.7769 3.9471 3.9471 4.0420 4.0420 4.5950 4.5950 4.8398 4.8398 4.8661 4.8661 5.4239 5.4239 5.5906 5.5906 5.6918 5.6918 6.0051 6.0051 6.0192 6.0192 6.3542 6.3542 6.8231 6.8231 6.9709 6.9709 7.3283 7.3283 8.4256 8.4256 8.6476 8.6476 10.7843 10.7843 11.2682 11.2682 12.7617 12.7617 13.6867 13.6867 14.2504 14.2504 15.4429 15.4429 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 0.0000 0.0000 0.0000 0.0000 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 0.2468 0.1230 ( 3943 PWs) bands (ev): -13.3164 -13.3164 -13.1927 -13.1927 -11.6813 -11.6813 -11.5267 -11.5267 -11.0781 -11.0781 -11.0001 -11.0001 -1.2340 -1.2340 -0.8269 -0.8269 0.8448 0.8448 1.6223 1.6223 1.9649 1.9649 2.1435 2.1435 2.5261 2.5261 2.7791 2.7791 2.9065 2.9065 2.9137 2.9137 3.5110 3.5110 3.8026 3.8026 4.0619 4.0619 4.4290 4.4290 4.6506 4.6506 4.6639 4.6639 4.7748 4.7748 5.0256 5.0256 5.6384 5.6384 5.6792 5.6792 6.0118 6.0118 6.0182 6.0182 6.4819 6.4819 6.7724 6.7724 7.0299 7.0299 7.2469 7.2469 8.4835 8.4835 8.5944 8.5944 10.9610 10.9610 11.2159 11.2159 12.9193 12.9193 13.3782 13.3782 14.6349 14.6349 15.3212 15.3212 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000-0.0000 ( 3980 PWs) bands (ev): -13.4172 -13.4172 -13.0056 -13.0056 -11.5715 -11.5715 -11.3980 -11.3980 -11.1625 -11.1625 -10.6938 -10.6938 -1.4843 -1.4843 -0.1829 -0.1829 0.4095 0.4095 1.4021 1.4021 1.5813 1.5813 1.7145 1.7145 2.6666 2.6666 2.7479 2.7479 2.7534 2.7534 2.8295 2.8295 2.9905 2.9905 3.1615 3.1615 3.9483 3.9483 4.0615 4.0615 4.7587 4.7587 4.8127 4.8127 5.0312 5.0312 5.2094 5.2094 5.7714 5.7714 5.9994 5.9994 6.1562 6.1562 6.3422 6.3422 6.4623 6.4623 6.6990 6.6990 6.7680 6.7680 6.8464 6.8464 8.1676 8.1676 8.4667 8.4667 10.1650 10.1650 11.9623 11.9623 13.3744 13.3744 14.0780 14.0780 14.5572 14.5572 15.5130 15.5130 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000 0.1230 ( 3989 PWs) bands (ev): -13.3319 -13.3319 -13.1305 -13.1305 -11.5047 -11.5047 -11.4261 -11.4261 -11.0475 -11.0475 -10.8093 -10.8093 -1.2658 -1.2658 -0.6967 -0.6967 0.8218 0.8218 1.3171 1.3171 1.4801 1.4801 1.5591 1.5591 2.5584 2.5584 2.6130 2.6130 2.8547 2.8547 2.9282 2.9282 3.4650 3.4650 3.5559 3.5559 3.8925 3.8925 4.0943 4.0943 4.4259 4.4259 4.5804 4.5804 5.0314 5.0314 5.0388 5.0388 5.8913 5.8913 5.9847 5.9847 6.1824 6.1824 6.2758 6.2758 6.5266 6.5266 6.6533 6.6533 6.7615 6.7615 6.8105 6.8105 8.2432 8.2432 8.3876 8.3876 10.6180 10.6180 11.5222 11.5222 13.4137 13.4137 13.8534 13.8534 15.2408 15.2408 15.7686 15.7686 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1234-0.0000 ( 3970 PWs) bands (ev): -13.3560 -13.3560 -12.9976 -12.9976 -11.5127 -11.5127 -11.4992 -11.4992 -11.1546 -11.1546 -10.7731 -10.7731 -1.4277 -1.4277 -0.2041 -0.2041 0.2980 0.2980 1.3177 1.3177 1.5787 1.5787 1.7709 1.7709 2.5261 2.5261 2.8664 2.8664 2.8729 2.8729 2.9094 2.9094 2.9975 2.9975 3.5809 3.5809 3.9058 3.9058 4.0842 4.0842 4.5101 4.5101 4.6813 4.6813 4.8435 4.8435 5.1689 5.1689 5.8659 5.8659 6.0158 6.0158 6.1117 6.1117 6.2949 6.2949 6.4914 6.4914 6.7057 6.7057 6.8065 6.8065 7.0002 7.0002 8.1233 8.1233 8.4472 8.4472 10.6081 10.6081 11.9677 11.9677 13.4229 13.4229 14.0222 14.0222 14.5469 14.5469 15.4425 15.4425 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1234 0.1230 ( 3983 PWs) bands (ev): -13.2793 -13.2793 -13.1028 -13.1028 -11.5039 -11.5039 -11.4822 -11.4822 -11.0596 -11.0596 -10.8646 -10.8646 -1.2425 -1.2425 -0.7304 -0.7304 0.8060 0.8060 1.3470 1.3470 1.4033 1.4033 1.5593 1.5593 2.6385 2.6385 2.6954 2.6954 2.9022 2.9022 3.0049 3.0049 3.2859 3.2859 3.8339 3.8339 3.9375 3.9375 4.0921 4.0921 4.2080 4.2080 4.6147 4.6147 4.8674 4.8674 5.0472 5.0472 5.8718 5.8718 5.9439 5.9439 6.1363 6.1363 6.2171 6.2171 6.5546 6.5546 6.6873 6.6873 6.8592 6.8592 6.9507 6.9507 8.2002 8.2002 8.3583 8.3583 10.9711 10.9711 11.6728 11.6728 13.4378 13.4378 13.8091 13.8091 15.0701 15.0701 15.5160 15.5160 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2468-0.0000 ( 3991 PWs) bands (ev): -13.2358 -13.2358 -12.9943 -12.9943 -11.6831 -11.6831 -11.3364 -11.3364 -11.1602 -11.1602 -10.9547 -10.9547 -1.3577 -1.3577 -0.2132 -0.2132 0.1651 0.1651 1.2217 1.2217 1.6195 1.6195 1.7754 1.7754 2.4651 2.4651 2.6806 2.6806 2.9117 2.9117 3.3709 3.3709 3.4472 3.4472 3.9017 3.9017 3.9657 3.9657 3.9937 3.9937 4.1408 4.1408 4.1567 4.1567 4.9342 4.9342 5.1581 5.1581 5.8321 5.8321 5.9711 5.9711 6.0610 6.0610 6.2453 6.2453 6.4716 6.4716 6.7586 6.7586 6.9064 6.9064 7.2411 7.2411 8.0420 8.0420 8.3987 8.3987 11.4518 11.4518 11.9764 11.9764 13.1220 13.1220 14.1940 14.1940 14.6395 14.6395 15.5732 15.5732 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 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 0.0000 0.0000 k = 0.1250 0.2468 0.1230 ( 3965 PWs) bands (ev): -13.1804 -13.1804 -13.0601 -13.0601 -11.6223 -11.6223 -11.4669 -11.4669 -11.0586 -11.0586 -10.9721 -10.9721 -1.2239 -1.2239 -0.7894 -0.7894 0.8459 0.8459 1.3032 1.3032 1.4565 1.4565 1.5725 1.5725 2.5274 2.5274 2.6372 2.6372 3.0295 3.0295 3.1679 3.1679 3.5449 3.5449 3.7406 3.7406 4.0435 4.0435 4.1482 4.1482 4.1910 4.1910 4.4575 4.4575 4.7147 4.7147 4.9044 4.9044 5.8755 5.8755 5.9524 5.9524 6.0805 6.0805 6.1581 6.1581 6.5355 6.5355 6.7272 6.7272 6.9718 6.9718 7.1701 7.1701 8.1556 8.1556 8.3256 8.3256 11.6081 11.6081 11.8843 11.8843 13.3273 13.3273 13.8495 13.8495 14.9692 14.9692 15.4775 15.4775 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 3980 PWs) bands (ev): -13.0110 -13.0110 -12.6467 -12.6467 -11.3774 -11.3774 -11.3664 -11.3664 -11.1570 -11.1570 -10.6362 -10.6362 -1.4442 -1.4442 -1.1141 -1.1141 0.4610 0.4610 0.8442 0.8442 1.0693 1.0693 1.7630 1.7630 2.2979 2.2979 2.3012 2.3012 2.8335 2.8335 3.0723 3.0723 3.1149 3.1149 3.2295 3.2295 3.4044 3.4044 3.6558 3.6558 4.3863 4.3863 4.5191 4.5191 4.7741 4.7741 4.9045 4.9045 5.9726 5.9726 6.0795 6.0795 6.2120 6.2120 6.3424 6.3424 6.5123 6.5123 6.6209 6.6209 6.8654 6.8654 6.9300 6.9300 7.8689 7.8689 8.0577 8.0577 11.6155 11.6155 12.9652 12.9652 14.4148 14.4148 14.8452 14.8452 15.0045 15.0045 15.2458 15.2458 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 0.9980 0.9980 0.0005 0.0005 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 = 0.2500-0.0000 0.1230 ( 3987 PWs) bands (ev): -12.9342 -12.9342 -12.7552 -12.7552 -11.3903 -11.3903 -11.3765 -11.3765 -10.9946 -10.9946 -10.7443 -10.7443 -1.3619 -1.3619 -1.1966 -1.1966 0.5416 0.5416 0.7219 0.7219 1.2182 1.2182 1.5193 1.5193 2.2517 2.2517 2.2568 2.2568 2.8868 2.8868 2.9674 2.9674 3.1614 3.1614 3.1767 3.1767 3.8344 3.8344 3.9224 3.9224 4.3842 4.3842 4.4190 4.4190 4.6686 4.6686 4.6940 4.6940 6.0249 6.0249 6.0778 6.0778 6.2560 6.2560 6.3601 6.3601 6.5127 6.5127 6.5816 6.5816 6.7881 6.7881 6.8737 6.8737 7.9445 7.9445 8.0342 8.0342 11.8781 11.8781 12.5276 12.5276 14.5343 14.5343 14.8226 14.8226 15.1437 15.1437 15.7178 15.7178 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 0.6628 0.6628 0.0027 0.0027 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 0.1234-0.0000 ( 3985 PWs) bands (ev): -12.9573 -12.9573 -12.6401 -12.6401 -11.4371 -11.4371 -11.3097 -11.3097 -11.1713 -11.1713 -10.7056 -10.7056 -1.5834 -1.5834 -0.9361 -0.9361 0.4177 0.4177 0.7452 0.7452 1.0011 1.0011 1.7044 1.7044 2.1916 2.1916 2.5631 2.5631 2.6858 2.6858 3.1443 3.1443 3.2175 3.2175 3.3982 3.3982 3.5418 3.5418 3.5871 3.5871 4.3090 4.3090 4.3958 4.3958 4.7526 4.7526 5.0293 5.0293 5.9825 5.9825 6.1074 6.1074 6.2264 6.2264 6.3422 6.3422 6.5512 6.5512 6.6253 6.6253 6.8155 6.8155 6.9352 6.9352 7.8359 7.8359 8.0768 8.0768 11.8915 11.8915 13.0308 13.0308 14.4354 14.4354 14.6573 14.6573 15.0118 15.0118 15.1776 15.1776 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 0.9998 0.9998 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 k = 0.2500 0.1234 0.1230 ( 3986 PWs) bands (ev): -12.8884 -12.8884 -12.7318 -12.7318 -11.4231 -11.4231 -11.3719 -11.3719 -11.0104 -11.0104 -10.7950 -10.7950 -1.4525 -1.4525 -1.1377 -1.1377 0.5325 0.5325 0.7573 0.7573 1.0750 1.0750 1.4508 1.4508 2.2628 2.2628 2.4112 2.4112 2.7496 2.7496 2.9573 2.9573 3.3256 3.3256 3.4025 3.4025 3.7381 3.7381 3.9728 3.9728 4.2611 4.2611 4.4092 4.4092 4.6008 4.6008 4.8276 4.8276 5.9922 5.9922 6.0385 6.0385 6.2716 6.2716 6.3836 6.3836 6.5408 6.5408 6.6846 6.6846 6.8078 6.8078 6.9047 6.9047 7.8729 7.8729 7.9932 7.9932 12.1369 12.1369 12.7006 12.7006 14.5254 14.5254 14.6405 14.6405 15.1854 15.1854 15.3415 15.3415 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 0.9974 0.9974 0.0519 0.0519 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 0.2468-0.0000 ( 3991 PWs) bands (ev): -12.8527 -12.8527 -12.6371 -12.6371 -11.5550 -11.5550 -11.1925 -11.1925 -11.1536 -11.1536 -10.8726 -10.8726 -1.7087 -1.7087 -0.7598 -0.7598 0.3707 0.3707 0.6266 0.6266 0.9142 0.9142 1.6391 1.6391 2.0159 2.0159 2.5037 2.5037 2.9690 2.9690 3.3409 3.3409 3.3534 3.3534 3.4955 3.4955 3.5252 3.5252 3.9181 3.9181 3.9676 3.9676 4.2591 4.2591 4.7228 4.7228 5.1627 5.1627 5.9294 5.9294 6.0969 6.0969 6.2009 6.2009 6.5246 6.5246 6.5737 6.5737 6.6739 6.6739 6.7942 6.7942 7.0093 7.0093 7.6898 7.6898 8.0405 8.0405 12.5673 12.5673 13.1257 13.1257 13.9612 13.9612 14.6567 14.6567 15.1843 15.1843 15.3851 15.3851 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 0.0017 0.0017 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 0.2468 0.1230 ( 3997 PWs) bands (ev): -12.8030 -12.8030 -12.6956 -12.6956 -11.5003 -11.5003 -11.3566 -11.3566 -11.0045 -11.0045 -10.9014 -10.9014 -1.5388 -1.5388 -1.0942 -1.0942 0.4745 0.4745 0.7561 0.7561 0.9531 0.9531 1.3621 1.3621 2.2879 2.2879 2.6619 2.6619 2.7044 2.7044 3.0444 3.0444 3.5166 3.5166 3.5492 3.5492 3.6288 3.6288 3.8165 3.8165 4.1911 4.1911 4.4297 4.4297 4.5910 4.5910 4.9664 4.9664 5.9677 5.9677 6.0551 6.0551 6.2520 6.2520 6.3998 6.3998 6.5966 6.5966 6.6745 6.6745 6.8476 6.8476 6.9724 6.9724 7.7949 7.7949 7.9667 7.9667 12.7085 12.7085 12.9906 12.9906 14.2275 14.2275 14.6042 14.6042 15.1315 15.1315 15.2198 15.2198 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 0.2773 0.2773 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 = 0.3750-0.0000-0.0000 ( 3996 PWs) bands (ev): -12.4388 -12.4388 -12.1761 -12.1761 -11.4882 -11.4882 -11.2327 -11.2327 -11.1601 -11.1601 -10.5781 -10.5781 -2.1694 -2.1694 -1.9472 -1.9472 0.5153 0.5153 1.1288 1.1288 1.2991 1.2991 1.3678 1.3678 1.5018 1.5018 1.9531 1.9531 2.4398 2.4398 2.9606 2.9606 3.3279 3.3279 3.5293 3.5293 3.7141 3.7141 3.8885 3.8885 3.9137 3.9137 4.0893 4.0893 4.4412 4.4412 5.0292 5.0292 5.8543 5.8543 5.9779 5.9779 6.0331 6.0331 6.1419 6.1419 6.4575 6.4575 6.5555 6.5555 7.0310 7.0310 7.2235 7.2235 7.8610 7.8610 7.9180 7.9180 12.9027 12.9027 12.9293 12.9293 14.5110 14.5110 14.6071 14.6071 14.7239 14.7239 16.1547 16.1547 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 0.9989 0.9989 0.9325 0.9325 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 = 0.3750-0.0000 0.1230 ( 4001 PWs) bands (ev): -12.3792 -12.3792 -12.2482 -12.2482 -11.4693 -11.4693 -11.3895 -11.3895 -10.9150 -10.9150 -10.6730 -10.6730 -2.1130 -2.1130 -2.0012 -2.0012 0.6454 0.6454 0.9279 0.9279 1.3251 1.3251 1.3825 1.3825 1.6197 1.6197 1.8125 1.8125 2.4836 2.4836 2.7498 2.7498 3.3747 3.3747 3.4905 3.4905 3.7792 3.7792 3.8198 3.8198 4.1457 4.1457 4.2522 4.2522 4.4295 4.4295 4.8275 4.8275 5.9013 5.9013 5.9580 5.9580 6.0460 6.0460 6.1104 6.1104 6.5436 6.5436 6.6840 6.6840 6.9373 6.9373 7.1236 7.1236 7.8942 7.8942 7.9190 7.9190 12.9283 12.9283 12.9654 12.9654 14.1849 14.1849 14.3389 14.3389 15.2616 15.2616 15.7731 15.7731 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 0.9876 0.9876 0.9276 0.9276 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 = 0.3750 0.1234-0.0000 ( 3986 PWs) bands (ev): -12.3984 -12.3984 -12.1729 -12.1729 -11.4908 -11.4908 -11.2729 -11.2729 -11.1073 -11.1073 -10.6352 -10.6352 -2.3310 -2.3310 -1.8374 -1.8374 0.5170 0.5170 0.9185 0.9185 1.2862 1.2862 1.3650 1.3650 1.5803 1.5803 2.0462 2.0462 2.2918 2.2918 3.1556 3.1556 3.2092 3.2092 3.5237 3.5237 3.6042 3.6042 3.8571 3.8571 3.9588 3.9588 4.2552 4.2552 4.4593 4.4593 5.2744 5.2744 5.8610 5.8610 5.9770 5.9770 6.0555 6.0555 6.2114 6.2114 6.4840 6.4840 6.6268 6.6268 6.9350 6.9350 7.1514 7.1514 7.8234 7.8234 7.9213 7.9213 12.8935 12.8935 13.1027 13.1027 14.3419 14.3419 14.6783 14.6783 15.0267 15.0267 15.7851 15.7851 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 0.9999 0.9999 0.9153 0.9153 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 = 0.3750 0.1234 0.1230 ( 3995 PWs) bands (ev): -12.3462 -12.3462 -12.2335 -12.2335 -11.4692 -11.4692 -11.3880 -11.3880 -10.9242 -10.9242 -10.7168 -10.7168 -2.2155 -2.2155 -1.9689 -1.9689 0.6255 0.6255 0.8299 0.8299 1.2869 1.2869 1.3483 1.3483 1.6436 1.6436 1.8899 1.8899 2.4511 2.4511 2.8597 2.8597 3.2942 3.2942 3.4323 3.4323 3.7210 3.7210 3.8173 3.8173 4.0898 4.0898 4.3535 4.3535 4.5870 4.5870 5.0604 5.0604 5.8963 5.8963 5.9469 5.9469 6.0810 6.0810 6.1631 6.1631 6.6240 6.6240 6.7241 6.7241 6.8816 6.8816 7.0537 7.0537 7.8300 7.8300 7.8798 7.8798 13.0261 13.0261 13.1514 13.1514 14.1533 14.1533 14.3518 14.3518 15.3806 15.3806 15.7714 15.7714 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 0.9999 0.9999 0.9957 0.9957 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 = 0.3750 0.2468-0.0000 ( 4014 PWs) bands (ev): -12.3217 -12.3217 -12.1723 -12.1723 -11.4998 -11.4998 -11.3404 -11.3404 -10.9685 -10.9685 -10.7808 -10.7808 -2.4728 -2.4728 -1.7897 -1.7897 0.5319 0.5319 0.6564 0.6564 1.2066 1.2066 1.4974 1.4974 1.7405 1.7405 2.0290 2.0290 2.1458 2.1458 3.0125 3.0125 3.2785 3.2785 3.4358 3.4358 3.6384 3.6384 3.8631 3.8631 3.8832 3.8832 4.5975 4.5975 4.6152 4.6152 5.5187 5.5187 5.8628 5.8628 5.9723 5.9723 6.1171 6.1171 6.4227 6.4227 6.4471 6.4471 6.7868 6.7868 6.8355 6.8355 6.9633 6.9633 7.7047 7.7047 7.8869 7.8869 13.1606 13.1606 13.4522 13.4522 14.0179 14.0179 14.6489 14.6489 15.3354 15.3354 15.6007 15.6007 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 0.9927 0.9927 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 = 0.3750 0.2468 0.1230 ( 3999 PWs) bands (ev): -12.2860 -12.2860 -12.2113 -12.2113 -11.4697 -11.4697 -11.3928 -11.3928 -10.9071 -10.9071 -10.8170 -10.8170 -2.3159 -2.3159 -1.9748 -1.9748 0.5758 0.5758 0.6565 0.6565 1.1788 1.1788 1.3193 1.3193 1.8050 1.8050 1.9812 1.9812 2.4469 2.4469 2.8618 2.8618 3.2994 3.2994 3.3798 3.3798 3.6890 3.6890 3.8106 3.8106 4.0319 4.0319 4.3869 4.3869 4.8939 4.8939 5.3329 5.3329 5.8891 5.8891 5.9436 5.9436 6.1664 6.1664 6.2982 6.2982 6.6314 6.6314 6.7521 6.7521 6.8469 6.8469 6.9132 6.9132 7.7394 7.7394 7.8312 7.8312 13.3421 13.3421 13.5958 13.5958 13.9958 13.9958 14.5231 14.5231 15.1725 15.1725 15.5215 15.5215 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 0.9999 0.9999 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 0.0000 0.0000 ( 3996 PWs) bands (ev): -11.9150 -11.9150 -11.8847 -11.8847 -11.8166 -11.8166 -11.3499 -11.3499 -11.0680 -11.0680 -10.5538 -10.5538 -2.6027 -2.6027 -2.2510 -2.2510 0.7450 0.7450 0.9458 0.9458 1.1713 1.1713 1.4490 1.4490 1.6224 1.6224 1.8993 1.8993 2.1397 2.1397 2.7750 2.7750 3.1808 3.1808 3.7158 3.7158 3.7330 3.7330 3.9476 3.9476 4.0827 4.0827 4.1602 4.1602 4.1945 4.1945 5.0767 5.0767 5.7177 5.7177 5.8684 5.8684 5.9137 5.9137 5.9896 5.9896 6.4635 6.4635 6.6460 6.6460 7.0832 7.0832 7.2985 7.2985 7.8873 7.8873 7.9337 7.9337 12.6880 12.6880 13.7655 13.7655 13.9255 13.9255 14.5642 14.5642 14.6140 14.6140 15.9025 15.9025 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 0.9925 0.9925 0.8126 0.8126 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 0.0000 0.1230 ( 3986 PWs) bands (ev): -11.9074 -11.9074 -11.8922 -11.8922 -11.7419 -11.7419 -11.5403 -11.5403 -10.8663 -10.8663 -10.6410 -10.6410 -2.5150 -2.5150 -2.3390 -2.3390 0.7872 0.7872 0.9431 0.9431 1.1128 1.1128 1.4579 1.4579 1.8477 1.8477 1.9061 1.9061 2.0254 2.0254 2.4209 2.4209 3.3844 3.3844 3.6139 3.6139 3.7679 3.7679 3.8548 3.8548 4.1092 4.1092 4.1438 4.1438 4.4895 4.4895 4.8945 4.8945 5.7744 5.7744 5.8483 5.8483 5.9336 5.9336 5.9701 5.9701 6.5982 6.5982 6.8442 6.8442 6.9401 6.9401 7.1934 7.1934 7.8981 7.8981 7.9193 7.9193 12.9992 12.9992 13.6174 13.6174 13.7319 13.7319 13.9539 13.9539 15.1786 15.1786 15.6134 15.6134 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 0.9835 0.9835 0.9262 0.9262 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 0.1234 0.0000 ( 4002 PWs) bands (ev): -11.9098 -11.9098 -11.8829 -11.8829 -11.7709 -11.7709 -11.3917 -11.3917 -11.0206 -11.0206 -10.6046 -10.6046 -2.7166 -2.7166 -2.2134 -2.2134 0.6144 0.6144 1.0018 1.0018 1.2841 1.2841 1.3116 1.3116 1.5800 1.5800 1.8347 1.8347 2.1878 2.1878 2.9087 2.9087 3.0607 3.0607 3.5123 3.5123 3.6718 3.6718 3.9382 3.9382 4.0324 4.0324 4.3462 4.3462 4.4113 4.4113 5.4224 5.4224 5.7431 5.7431 5.8693 5.8693 5.9153 5.9153 6.0028 6.0028 6.5904 6.5904 6.6334 6.6334 7.0021 7.0021 7.2474 7.2474 7.8471 7.8471 7.8848 7.8848 12.7475 12.7475 13.5767 13.5767 14.0470 14.0470 14.6110 14.6110 14.9057 14.9057 15.8407 15.8407 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 0.9996 0.9996 0.9937 0.9937 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 0.1234 0.1230 ( 4010 PWs) bands (ev): -11.9031 -11.9031 -11.8896 -11.8896 -11.7050 -11.7050 -11.5330 -11.5330 -10.8706 -10.8706 -10.6803 -10.6803 -2.5951 -2.5951 -2.3435 -2.3435 0.6796 0.6796 0.8975 0.8975 1.1466 1.1466 1.4641 1.4641 1.8396 1.8396 1.8668 1.8668 2.0548 2.0548 2.4726 2.4726 3.3181 3.3181 3.5425 3.5425 3.5994 3.5994 3.7733 3.7733 4.1575 4.1575 4.3018 4.3018 4.7540 4.7540 5.2124 5.2124 5.7923 5.7923 5.8521 5.8521 5.9344 5.9344 5.9785 5.9785 6.6848 6.6848 6.7956 6.7956 6.8993 6.8993 7.1360 7.1360 7.8525 7.8525 7.8716 7.8716 13.0873 13.0873 13.6432 13.6432 13.7476 13.7476 14.0421 14.0421 15.3200 15.3200 15.6547 15.6547 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 0.9994 0.9994 0.9976 0.9976 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 0.2468 0.0000 ( 4004 PWs) bands (ev): -11.9009 -11.9009 -11.8808 -11.8808 -11.6534 -11.6534 -11.5027 -11.5027 -10.8947 -10.8947 -10.7357 -10.7357 -2.8422 -2.8422 -2.2169 -2.2169 0.4067 0.4067 1.1194 1.1194 1.1485 1.1485 1.5438 1.5438 1.6646 1.6646 1.6796 1.6796 2.2204 2.2204 2.4236 2.4236 3.2999 3.2999 3.4588 3.4588 3.6791 3.6791 3.7469 3.7469 3.8768 3.8768 4.6595 4.6595 4.9105 4.9105 5.7686 5.7686 5.8687 5.8687 5.9036 5.9036 5.9548 5.9548 6.0156 6.0156 6.4834 6.4834 6.8341 6.8341 6.8712 6.8712 7.0319 7.0319 7.7669 7.7669 7.8556 7.8556 13.0749 13.0749 13.4134 13.4134 14.2182 14.2182 14.4953 14.4953 15.1226 15.1226 15.4960 15.4960 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 0.9993 0.9993 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 0.2468 0.1230 ( 4012 PWs) bands (ev): -11.8959 -11.8959 -11.8859 -11.8859 -11.6197 -11.6197 -11.5452 -11.5452 -10.8510 -10.8510 -10.7723 -10.7723 -2.6915 -2.6915 -2.3783 -2.3783 0.5112 0.5112 0.8162 0.8162 1.1599 1.1599 1.4252 1.4252 1.8306 1.8306 2.0162 2.0162 2.1322 2.1322 2.3534 2.3534 3.3408 3.3408 3.5022 3.5022 3.5187 3.5187 3.6098 3.6098 4.1238 4.1238 4.4683 4.4683 5.1909 5.1909 5.6683 5.6683 5.8143 5.8143 5.8575 5.8575 5.9419 5.9419 5.9908 5.9908 6.6817 6.6817 6.8272 6.8272 6.8733 6.8733 6.9649 6.9649 7.7628 7.7628 7.8033 7.8033 13.3941 13.3941 13.6516 13.6516 14.0206 14.0206 14.1843 14.1843 15.2151 15.2151 15.5057 15.5057 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 the Fermi energy is 7.9537 ev ! total energy = -463.30081114 Ry Harris-Foulkes estimate = -463.30081115 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.05166921 Ry hartree contribution = 143.89635423 Ry xc contribution = -147.72697640 Ry ewald contribution = -291.41828510 Ry smearing contrib. (-TS) = -0.00023466 Ry convergence has been achieved in 14 iterations Writing output data file CuGeO3.save init_run : 1.61s CPU 1.84s WALL ( 1 calls) electrons : 68.16s CPU 70.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.48s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 59.41s CPU 61.19s WALL ( 14 calls) sum_band : 7.91s CPU 8.04s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.06s CPU 0.05s WALL ( 15 calls) newd : 0.73s CPU 0.76s WALL ( 15 calls) mix_rho : 0.02s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 870 calls) cegterg : 57.64s CPU 58.56s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.34s WALL ( 420 calls) addusdens : 0.50s CPU 0.51s WALL ( 14 calls) Called by *egterg: h_psi : 30.17s CPU 30.91s WALL ( 1786 calls) s_psi : 2.47s CPU 2.36s WALL ( 1786 calls) g_psi : 0.10s CPU 0.08s WALL ( 1336 calls) cdiaghg : 19.26s CPU 19.47s WALL ( 1756 calls) cegterg:over : 2.56s CPU 2.52s WALL ( 1336 calls) cegterg:upda : 1.85s CPU 1.88s WALL ( 1336 calls) cegterg:last : 0.62s CPU 0.67s WALL ( 420 calls) cdiaghg:chol : 1.07s CPU 1.14s WALL ( 1756 calls) cdiaghg:inve : 0.76s CPU 0.79s WALL ( 1756 calls) cdiaghg:para : 1.58s CPU 1.42s WALL ( 3512 calls) Called by h_psi: h_psi:vloc : 24.20s CPU 24.85s WALL ( 1786 calls) h_psi:vnl : 5.82s CPU 5.92s WALL ( 1786 calls) add_vuspsi : 2.72s CPU 2.91s WALL ( 1786 calls) General routines calbec : 4.13s CPU 4.06s WALL ( 2206 calls) fft : 0.10s CPU 0.12s WALL ( 449 calls) ffts : 0.04s CPU 0.02s WALL ( 116 calls) fftw : 26.80s CPU 27.46s WALL ( 432948 calls) interpolate : 0.06s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 11.73s CPU 12.13s WALL ( 433513 calls) PWSCF : 1m13.25s CPU 1m16.89s WALL This run was terminated on: 17:45:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=