Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:56: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 151 151 41 4625 4625 667 Max 153 153 42 4626 4626 670 Sum 5449 5449 1489 166501 166501 24033 bravais-lattice index = 14 lattice parameter (alat) = 12.8947 a.u. unit-cell volume = 1178.8629 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.894734 celldm(2)= 1.000000 celldm(3)= 0.549827 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.549827 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.818754 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2598220), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5196439), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7794659), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2598220), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5196439), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7794659), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2598220), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5196439), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7794659), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2598220), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5196439), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7794659), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2598220), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5196439), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7794659), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2598220), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5196439), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7794659), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 166501 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.55 Mb ( 1184, 86) NL pseudopotentials 2.28 Mb ( 592, 252) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4626) G-vector shells 0.02 Mb ( 2107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.21 Mb ( 1184, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.66 Mb ( 252, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.97110, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 100.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 32.7 secs total energy = -406.26598673 Ry Harris-Foulkes estimate = -407.62389335 Ry estimated scf accuracy < 1.91405594 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 6.5 total cpu time spent up to now is 58.0 secs total energy = -406.62364784 Ry Harris-Foulkes estimate = -407.79453073 Ry estimated scf accuracy < 2.47906229 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 4.3 total cpu time spent up to now is 76.0 secs total energy = -407.17793858 Ry Harris-Foulkes estimate = -407.18605724 Ry estimated scf accuracy < 0.02402866 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.34E-05, avg # of iterations = 9.7 total cpu time spent up to now is 106.1 secs total energy = -407.19297340 Ry Harris-Foulkes estimate = -407.19432464 Ry estimated scf accuracy < 0.00358700 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-06, avg # of iterations = 5.5 total cpu time spent up to now is 122.7 secs total energy = -407.19321840 Ry Harris-Foulkes estimate = -407.19343359 Ry estimated scf accuracy < 0.00057905 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 7.0 total cpu time spent up to now is 148.1 secs total energy = -407.19359954 Ry Harris-Foulkes estimate = -407.19368853 Ry estimated scf accuracy < 0.00023692 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 161.8 secs total energy = -407.19357371 Ry Harris-Foulkes estimate = -407.19361706 Ry estimated scf accuracy < 0.00007980 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 4.4 total cpu time spent up to now is 180.7 secs total energy = -407.19360725 Ry Harris-Foulkes estimate = -407.19360965 Ry estimated scf accuracy < 0.00000661 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 3.2 total cpu time spent up to now is 196.8 secs total energy = -407.19360763 Ry Harris-Foulkes estimate = -407.19360830 Ry estimated scf accuracy < 0.00000146 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 4.9 total cpu time spent up to now is 215.5 secs total energy = -407.19360809 Ry Harris-Foulkes estimate = -407.19360809 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 5.0 total cpu time spent up to now is 242.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20807 PWs) bands (ev): -38.2651 -38.2651 -38.2649 -38.2649 -32.6874 -32.6874 -32.6568 -32.6568 -32.6568 -32.6568 -32.6502 -32.6502 -14.1202 -14.1202 -14.0428 -14.0428 -14.0235 -14.0235 -13.9042 -13.9042 -13.7224 -13.7224 -13.6889 -13.6889 -13.6789 -13.6789 -13.5506 -13.5506 -13.5422 -13.5422 -13.5359 -13.5359 -13.5071 -13.5071 -13.5033 -13.5033 -7.8013 -7.8013 -7.4877 -7.4877 -4.3385 -4.3385 -4.3352 -4.3352 1.8286 1.8286 2.2361 2.2361 2.2367 2.2367 2.9027 2.9027 2.9894 2.9894 3.3526 3.3526 3.4325 3.4325 4.4172 4.4172 4.4230 4.4230 4.5658 4.5658 7.1015 7.1015 7.2131 7.2131 7.2138 7.2138 7.4778 7.4778 9.0294 9.0294 9.0307 9.0307 9.1253 9.1253 10.3587 10.3587 10.5569 10.5569 10.6261 10.6261 11.0435 11.0435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2598 ( 20847 PWs) bands (ev): -38.2649 -38.2649 -38.2648 -38.2648 -32.6854 -32.6854 -32.6550 -32.6550 -32.6550 -32.6550 -32.6484 -32.6484 -14.1097 -14.1097 -14.0422 -14.0422 -14.0246 -14.0246 -13.9213 -13.9213 -13.7171 -13.7171 -13.6868 -13.6868 -13.6842 -13.6842 -13.5773 -13.5773 -13.5707 -13.5707 -13.5556 -13.5556 -13.5221 -13.5221 -13.5007 -13.5007 -7.7324 -7.7324 -7.5038 -7.5038 -4.3232 -4.3232 -4.3204 -4.3204 1.7927 1.7927 2.3620 2.3620 2.3626 2.3626 2.7788 2.7788 3.1420 3.1420 3.2304 3.2304 3.4007 3.4007 4.3458 4.3458 4.3502 4.3502 4.3573 4.3573 6.8866 6.8866 6.8899 6.8899 6.9371 6.9371 7.2010 7.2010 9.1691 9.1691 9.1710 9.1710 9.5590 9.5590 10.6519 10.6519 10.7427 10.7428 11.1642 11.1643 11.1776 11.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.5196 ( 20835 PWs) bands (ev): -38.2644 -38.2644 -38.2644 -38.2644 -32.6809 -32.6809 -32.6509 -32.6509 -32.6509 -32.6509 -32.6443 -32.6443 -14.0889 -14.0889 -14.0444 -14.0444 -14.0299 -14.0299 -13.9707 -13.9707 -13.7098 -13.7098 -13.7065 -13.7065 -13.6800 -13.6800 -13.6353 -13.6353 -13.6150 -13.6150 -13.5938 -13.5938 -13.5448 -13.5448 -13.4939 -13.4939 -7.5790 -7.5790 -7.5431 -7.5431 -4.2895 -4.2895 -4.2882 -4.2882 1.6664 1.6664 2.6485 2.6485 2.6491 2.6491 2.6786 2.6786 2.9266 2.9266 3.3207 3.3207 3.5440 3.5440 3.9014 3.9014 4.2265 4.2265 4.2285 4.2285 6.0279 6.0279 6.2680 6.2680 6.2751 6.2751 7.4536 7.4536 9.4865 9.4865 9.4894 9.4894 10.4018 10.4018 10.5591 10.5591 10.8511 10.8511 10.8523 10.8523 11.3883 11.3883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.7795 ( 20807 PWs) bands (ev): -38.2641 -38.2641 -38.2640 -38.2640 -32.6774 -32.6774 -32.6476 -32.6476 -32.6476 -32.6476 -32.6410 -32.6410 -14.0741 -14.0741 -14.0531 -14.0531 -14.0369 -14.0369 -14.0207 -14.0207 -13.7283 -13.7283 -13.6999 -13.6999 -13.6920 -13.6920 -13.6797 -13.6797 -13.6271 -13.6271 -13.6136 -13.6136 -13.5538 -13.5538 -13.4881 -13.4881 -7.5776 -7.5776 -7.4569 -7.4569 -4.2634 -4.2634 -4.2633 -4.2633 1.5157 1.5157 2.6386 2.6386 2.8228 2.8228 2.8713 2.8713 2.8714 2.8714 3.4365 3.4365 3.5291 3.5291 3.7277 3.7277 4.2033 4.2033 4.2036 4.2036 5.3805 5.3805 5.8022 5.8022 5.8114 5.8114 7.6984 7.6984 9.8377 9.8377 9.8379 9.8379 9.9362 9.9362 10.4783 10.4783 10.4849 10.4849 11.0902 11.0902 11.5147 11.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 20822 PWs) bands (ev): -38.2650 -38.2650 -38.2650 -38.2650 -32.6835 -32.6835 -32.6628 -32.6628 -32.6552 -32.6552 -32.6496 -32.6496 -14.1070 -14.1070 -14.0484 -14.0484 -14.0073 -14.0073 -13.9166 -13.9166 -13.7254 -13.7254 -13.6898 -13.6898 -13.6570 -13.6570 -13.5541 -13.5541 -13.5450 -13.5450 -13.5372 -13.5372 -13.5233 -13.5233 -13.5120 -13.5120 -7.7561 -7.7561 -7.5346 -7.5346 -4.3335 -4.3335 -4.3311 -4.3311 1.6576 1.6576 1.9472 1.9472 2.6655 2.6655 2.9716 2.9716 3.2464 3.2464 3.3447 3.3447 3.5672 3.5672 4.1227 4.1227 4.2624 4.2624 4.6306 4.6306 6.8782 6.8782 7.0826 7.0826 7.2157 7.2157 7.2199 7.2199 9.1085 9.1085 9.5509 9.5509 9.5896 9.5896 10.1998 10.1998 10.5402 10.5402 10.7975 10.7975 10.9463 10.9463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2598 ( 20838 PWs) bands (ev): -38.2649 -38.2649 -38.2648 -38.2648 -32.6816 -32.6816 -32.6610 -32.6610 -32.6534 -32.6534 -32.6478 -32.6478 -14.0983 -14.0983 -14.0466 -14.0466 -14.0095 -14.0095 -13.9307 -13.9307 -13.7208 -13.7208 -13.6924 -13.6924 -13.6587 -13.6587 -13.5782 -13.5782 -13.5716 -13.5716 -13.5564 -13.5564 -13.5341 -13.5341 -13.5179 -13.5179 -7.6988 -7.6988 -7.5373 -7.5373 -4.3203 -4.3203 -4.3183 -4.3183 1.7245 1.7245 2.0917 2.0917 2.6447 2.6447 2.8314 2.8314 3.2123 3.2123 3.3392 3.3392 3.5675 3.5675 4.0429 4.0429 4.2473 4.2473 4.4967 4.4967 6.5878 6.5878 6.7662 6.7662 7.0381 7.0381 7.0537 7.0537 9.3585 9.3585 9.4851 9.4851 9.8371 9.8371 10.5214 10.5214 10.6599 10.6599 10.8123 10.8123 11.4082 11.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5196 ( 20818 PWs) bands (ev): -38.2644 -38.2644 -38.2644 -38.2644 -32.6772 -32.6772 -32.6567 -32.6567 -32.6493 -32.6493 -32.6438 -32.6438 -14.0819 -14.0819 -14.0455 -14.0455 -14.0189 -14.0189 -13.9726 -13.9726 -13.7204 -13.7204 -13.6975 -13.6975 -13.6730 -13.6730 -13.6252 -13.6252 -13.6210 -13.6210 -13.5890 -13.5890 -13.5569 -13.5569 -13.5136 -13.5136 -7.5730 -7.5730 -7.5476 -7.5476 -4.2894 -4.2894 -4.2882 -4.2882 1.7720 1.7720 2.4185 2.4185 2.6225 2.6225 2.6656 2.6656 3.0717 3.0717 3.4054 3.4054 3.5828 3.5828 3.8185 3.8185 4.2361 4.2361 4.2569 4.2569 5.9195 5.9195 6.2613 6.2613 6.4514 6.4514 7.0633 7.0633 9.6420 9.6420 9.6536 9.6536 10.2647 10.2647 10.6738 10.6738 11.0637 11.0637 11.0909 11.0909 11.3015 11.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7795 ( 20781 PWs) bands (ev): -38.2641 -38.2641 -38.2640 -38.2640 -32.6736 -32.6736 -32.6534 -32.6534 -32.6460 -32.6460 -32.6405 -32.6405 -14.0715 -14.0715 -14.0498 -14.0498 -14.0322 -14.0322 -14.0164 -14.0164 -13.7308 -13.7308 -13.7063 -13.7063 -13.6905 -13.6905 -13.6570 -13.6570 -13.6435 -13.6435 -13.5985 -13.5985 -13.5653 -13.5653 -13.5078 -13.5078 -7.5601 -7.5601 -7.4748 -7.4748 -4.2629 -4.2629 -4.2625 -4.2625 1.6708 1.6708 2.4786 2.4786 2.7452 2.7452 2.8177 2.8177 3.0328 3.0328 3.3908 3.3908 3.5293 3.5293 3.6342 3.6342 4.2002 4.2002 4.2112 4.2112 5.5627 5.5627 5.8590 5.8590 5.9426 5.9426 7.1286 7.1286 9.8257 9.8257 10.0356 10.0356 10.1362 10.1362 10.6631 10.6631 10.7521 10.7522 11.0333 11.0333 11.7603 11.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 20786 PWs) bands (ev): -38.2650 -38.2650 -38.2650 -38.2650 -32.6739 -32.6739 -32.6739 -32.6739 -32.6518 -32.6518 -32.6518 -32.6518 -14.0766 -14.0766 -14.0766 -14.0766 -13.9576 -13.9576 -13.9576 -13.9576 -13.7101 -13.7101 -13.7101 -13.7101 -13.6028 -13.6028 -13.6028 -13.6028 -13.5373 -13.5373 -13.5373 -13.5373 -13.5286 -13.5286 -13.5286 -13.5286 -7.6462 -7.6462 -7.6462 -7.6462 -4.3277 -4.3277 -4.3277 -4.3277 1.6640 1.6640 1.6640 1.6640 3.1487 3.1487 3.1487 3.1487 3.3024 3.3024 3.3024 3.3024 3.7073 3.7073 3.7073 3.7073 4.4046 4.4046 4.4046 4.4046 6.7356 6.7356 6.7356 6.7356 7.2217 7.2217 7.2217 7.2217 9.5602 9.5602 9.5602 9.5602 9.9737 9.9737 9.9737 9.9737 11.0683 11.0683 11.0684 11.0687 11.1606 11.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2598 ( 20854 PWs) bands (ev): -38.2648 -38.2648 -38.2648 -38.2648 -32.6719 -32.6719 -32.6719 -32.6719 -32.6500 -32.6500 -32.6500 -32.6500 -14.0745 -14.0745 -14.0687 -14.0687 -13.9673 -13.9673 -13.9621 -13.9621 -13.7135 -13.7135 -13.7047 -13.7047 -13.6137 -13.6137 -13.6096 -13.6096 -13.5601 -13.5601 -13.5592 -13.5592 -13.5447 -13.5447 -13.5398 -13.5398 -7.6181 -7.6181 -7.6179 -7.6179 -4.3173 -4.3173 -4.3165 -4.3165 1.7939 1.7939 1.7967 1.7967 2.8953 2.8953 2.8965 2.8965 3.3984 3.3984 3.3993 3.3993 3.6676 3.6676 3.6716 3.6716 4.3849 4.3849 4.3853 4.3853 6.4733 6.4733 6.4753 6.4753 7.0296 7.0296 7.0301 7.0301 9.7514 9.7514 9.7522 9.7522 10.1195 10.1195 10.1197 10.1197 10.7918 10.7918 10.7970 10.7970 11.3920 11.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5196 ( 20792 PWs) bands (ev): -38.2644 -38.2644 -38.2644 -38.2644 -32.6676 -32.6676 -32.6676 -32.6676 -32.6459 -32.6459 -32.6459 -32.6459 -14.0680 -14.0680 -14.0586 -14.0586 -13.9925 -13.9925 -13.9844 -13.9844 -13.7208 -13.7208 -13.7030 -13.7030 -13.6531 -13.6531 -13.6383 -13.6383 -13.5987 -13.5987 -13.5972 -13.5972 -13.5531 -13.5531 -13.5499 -13.5499 -7.5597 -7.5597 -7.5594 -7.5594 -4.2893 -4.2893 -4.2882 -4.2882 2.0527 2.0527 2.0538 2.0538 2.6280 2.6280 2.6321 2.6321 3.3373 3.3373 3.3382 3.3382 3.6479 3.6479 3.6556 3.6556 4.2813 4.2813 4.2814 4.2814 6.0861 6.0861 6.0886 6.0886 6.6171 6.6171 6.6176 6.6176 9.8141 9.8141 9.8152 9.8152 10.4671 10.4671 10.4711 10.4711 11.0893 11.0894 11.0906 11.0906 11.6650 11.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7795 ( 20766 PWs) bands (ev): -38.2641 -38.2641 -38.2641 -38.2641 -32.6641 -32.6641 -32.6641 -32.6641 -32.6426 -32.6426 -32.6426 -32.6426 -14.0633 -14.0633 -14.0574 -14.0574 -14.0195 -14.0195 -14.0143 -14.0143 -13.7268 -13.7268 -13.7173 -13.7173 -13.6759 -13.6759 -13.6686 -13.6686 -13.6161 -13.6161 -13.6154 -13.6154 -13.5490 -13.5490 -13.5482 -13.5482 -7.5177 -7.5177 -7.5175 -7.5175 -4.2623 -4.2623 -4.2618 -4.2618 2.0648 2.0648 2.0659 2.0659 2.7439 2.7439 2.7492 2.7492 3.2390 3.2390 3.2398 3.2398 3.5474 3.5474 3.5526 3.5526 4.2010 4.2010 4.2017 4.2017 5.9211 5.9211 5.9231 5.9231 6.2641 6.2641 6.2650 6.2650 10.1166 10.1166 10.1168 10.1168 10.3975 10.3975 10.4018 10.4018 11.0522 11.0522 11.0555 11.0556 11.5213 11.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 20821 PWs) bands (ev): -38.2650 -38.2650 -38.2650 -38.2650 -32.6801 -32.6801 -32.6638 -32.6638 -32.6569 -32.6569 -32.6505 -32.6505 -14.0923 -14.0923 -14.0407 -14.0407 -14.0049 -14.0049 -13.9288 -13.9288 -13.7215 -13.7215 -13.6883 -13.6883 -13.6491 -13.6491 -13.5683 -13.5683 -13.5445 -13.5445 -13.5364 -13.5364 -13.5357 -13.5357 -13.5153 -13.5153 -7.7229 -7.7229 -7.5663 -7.5663 -4.3359 -4.3359 -4.3276 -4.3276 1.6163 1.6163 2.0201 2.0201 2.5328 2.5328 3.0234 3.0234 3.2870 3.2870 3.6107 3.6107 3.6412 3.6412 3.6872 3.6872 4.5367 4.5367 4.5854 4.5854 6.6639 6.6639 6.8170 6.8170 7.1762 7.1762 7.2233 7.2233 9.1690 9.1690 9.7683 9.7683 10.0437 10.0437 10.2027 10.2027 10.7434 10.7435 10.7483 10.7483 10.9440 10.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2598 ( 20813 PWs) bands (ev): -38.2648 -38.2648 -38.2648 -38.2648 -32.6782 -32.6782 -32.6619 -32.6619 -32.6551 -32.6551 -32.6487 -32.6487 -14.0852 -14.0852 -14.0387 -14.0387 -14.0074 -14.0074 -13.9404 -13.9404 -13.7171 -13.7171 -13.6911 -13.6911 -13.6510 -13.6510 -13.5862 -13.5862 -13.5698 -13.5698 -13.5554 -13.5554 -13.5497 -13.5497 -13.5258 -13.5258 -7.6744 -7.6744 -7.5602 -7.5602 -4.3209 -4.3209 -4.3167 -4.3167 1.7249 1.7249 2.1532 2.1532 2.4975 2.4975 2.8513 2.8513 3.1847 3.1847 3.5707 3.5707 3.6801 3.6801 3.7088 3.7088 4.4750 4.4750 4.4788 4.4788 6.4608 6.4608 6.7123 6.7123 6.8417 6.8417 7.0131 7.0131 9.4508 9.4508 9.8477 9.8477 9.9299 9.9299 10.3954 10.3954 10.6164 10.6164 11.1313 11.1313 11.2483 11.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5196 ( 20808 PWs) bands (ev): -38.2644 -38.2644 -38.2644 -38.2644 -32.6738 -32.6738 -32.6576 -32.6576 -32.6510 -32.6510 -32.6446 -32.6446 -14.0725 -14.0725 -14.0372 -14.0372 -14.0183 -14.0183 -13.9759 -13.9759 -13.7179 -13.7179 -13.6948 -13.6948 -13.6692 -13.6692 -13.6298 -13.6298 -13.6191 -13.6191 -13.5839 -13.5839 -13.5710 -13.5710 -13.5281 -13.5281 -7.5687 -7.5687 -7.5509 -7.5509 -4.2890 -4.2890 -4.2875 -4.2875 1.8722 1.8722 2.4388 2.4388 2.4857 2.4857 2.6359 2.6359 3.0808 3.0808 3.4233 3.4233 3.6303 3.6303 3.7109 3.7109 4.2781 4.2781 4.3595 4.3595 5.9274 5.9274 6.2768 6.2768 6.4927 6.4927 6.8131 6.8131 9.5709 9.5709 9.9512 9.9512 9.9729 9.9729 10.7622 10.7622 11.1712 11.1712 11.2254 11.2254 11.2425 11.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7795 ( 20784 PWs) bands (ev): -38.2641 -38.2641 -38.2640 -38.2640 -32.6702 -32.6702 -32.6542 -32.6542 -32.6477 -32.6477 -32.6414 -32.6414 -14.0652 -14.0652 -14.0404 -14.0404 -14.0344 -14.0344 -14.0145 -14.0145 -13.7293 -13.7293 -13.7053 -13.7053 -13.6854 -13.6854 -13.6539 -13.6539 -13.6508 -13.6508 -13.5911 -13.5911 -13.5780 -13.5780 -13.5233 -13.5233 -7.5477 -7.5477 -7.4873 -7.4873 -4.2621 -4.2621 -4.2618 -4.2618 1.8044 1.8044 2.3978 2.3978 2.7403 2.7403 2.8234 2.8234 3.0453 3.0453 3.3354 3.3354 3.4966 3.4966 3.5355 3.5355 4.2114 4.2114 4.2478 4.2478 5.7064 5.7064 5.9382 5.9382 6.0130 6.0130 6.8530 6.8530 9.6919 9.6919 9.7720 9.7720 10.3685 10.3685 10.4077 10.4077 11.1110 11.1110 11.2054 11.2055 11.5188 11.5188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 20824 PWs) bands (ev): -38.2650 -38.2650 -38.2650 -38.2650 -32.6717 -32.6717 -32.6717 -32.6717 -32.6540 -32.6540 -32.6540 -32.6540 -14.0607 -14.0607 -14.0607 -14.0607 -13.9666 -13.9666 -13.9666 -13.9666 -13.7039 -13.7039 -13.7039 -13.7039 -13.6134 -13.6134 -13.6134 -13.6134 -13.5411 -13.5411 -13.5411 -13.5411 -13.5287 -13.5287 -13.5287 -13.5287 -7.6439 -7.6439 -7.6439 -7.6439 -4.3312 -4.3312 -4.3312 -4.3312 1.7510 1.7510 1.7510 1.7510 2.9976 2.9976 2.9976 2.9976 3.1523 3.1523 3.1523 3.1523 3.8628 3.8628 3.8628 3.8628 4.5757 4.5757 4.5757 4.5757 6.5215 6.5215 6.5215 6.5215 7.1819 7.1819 7.1819 7.1819 9.4993 9.4993 9.4993 9.4993 10.2962 10.2962 10.2962 10.2962 11.1849 11.1849 11.1849 11.1852 11.2665 11.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2598 ( 20830 PWs) bands (ev): -38.2648 -38.2648 -38.2648 -38.2648 -32.6697 -32.6697 -32.6697 -32.6697 -32.6522 -32.6522 -32.6522 -32.6522 -14.0595 -14.0595 -14.0539 -14.0539 -13.9752 -13.9752 -13.9699 -13.9699 -13.7057 -13.7057 -13.6988 -13.6988 -13.6224 -13.6224 -13.6186 -13.6186 -13.5643 -13.5643 -13.5637 -13.5637 -13.5453 -13.5453 -13.5431 -13.5431 -7.6166 -7.6166 -7.6164 -7.6164 -4.3186 -4.3186 -4.3180 -4.3180 1.8799 1.8799 1.8822 1.8822 2.7676 2.7676 2.7688 2.7688 3.2528 3.2528 3.2528 3.2528 3.8025 3.8025 3.8046 3.8046 4.5284 4.5284 4.5286 4.5286 6.4089 6.4089 6.4102 6.4102 6.9064 6.9064 6.9067 6.9067 9.6763 9.6763 9.6773 9.6773 10.3990 10.3990 10.4009 10.4009 10.9421 10.9421 10.9423 10.9423 11.3240 11.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5196 ( 20804 PWs) bands (ev): -38.2644 -38.2644 -38.2644 -38.2644 -32.6654 -32.6654 -32.6654 -32.6654 -32.6481 -32.6481 -32.6481 -32.6481 -14.0555 -14.0555 -14.0464 -14.0464 -13.9977 -13.9977 -13.9892 -13.9892 -13.7122 -13.7122 -13.6967 -13.6967 -13.6572 -13.6572 -13.6427 -13.6427 -13.6043 -13.6043 -13.6028 -13.6028 -13.5586 -13.5586 -13.5566 -13.5566 -7.5594 -7.5594 -7.5591 -7.5591 -4.2880 -4.2880 -4.2873 -4.2873 2.1370 2.1370 2.1374 2.1374 2.5532 2.5532 2.5566 2.5566 3.2524 3.2524 3.2531 3.2531 3.6555 3.6555 3.6595 3.6595 4.3876 4.3876 4.3879 4.3879 6.1378 6.1378 6.1401 6.1401 6.5252 6.5252 6.5261 6.5261 9.7196 9.7196 9.7210 9.7210 10.3578 10.3578 10.3599 10.3599 11.2301 11.2301 11.2314 11.2314 11.5056 11.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7795 ( 20796 PWs) bands (ev): -38.2641 -38.2641 -38.2641 -38.2641 -32.6619 -32.6619 -32.6619 -32.6619 -32.6448 -32.6448 -32.6448 -32.6448 -14.0534 -14.0534 -14.0472 -14.0472 -14.0220 -14.0220 -14.0163 -14.0163 -13.7203 -13.7203 -13.7120 -13.7120 -13.6773 -13.6773 -13.6701 -13.6701 -13.6216 -13.6216 -13.6213 -13.6213 -13.5564 -13.5564 -13.5559 -13.5559 -7.5177 -7.5177 -7.5175 -7.5175 -4.2614 -4.2614 -4.2611 -4.2611 2.1245 2.1245 2.1255 2.1255 2.7599 2.7599 2.7646 2.7646 3.1861 3.1861 3.1861 3.1861 3.4601 3.4601 3.4639 3.4639 4.2486 4.2486 4.2491 4.2491 5.9748 5.9748 5.9763 5.9763 6.2810 6.2810 6.2819 6.2819 9.8028 9.8028 9.8035 9.8035 10.1410 10.1410 10.1417 10.1417 11.0722 11.0722 11.0723 11.0723 12.2509 12.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 20900 PWs) bands (ev): -38.2650 -38.2650 -38.2650 -38.2650 -32.6687 -32.6687 -32.6687 -32.6687 -32.6570 -32.6570 -32.6570 -32.6570 -14.0393 -14.0393 -14.0393 -14.0393 -13.9810 -13.9810 -13.9810 -13.9810 -13.6949 -13.6949 -13.6949 -13.6949 -13.6279 -13.6279 -13.6279 -13.6279 -13.5403 -13.5403 -13.5403 -13.5403 -13.5323 -13.5323 -13.5323 -13.5323 -7.6415 -7.6415 -7.6415 -7.6415 -4.3347 -4.3347 -4.3347 -4.3347 1.8644 1.8644 1.8644 1.8644 2.7537 2.7537 2.7537 2.7537 3.1558 3.1558 3.1558 3.1558 3.9466 3.9466 3.9466 3.9466 4.7455 4.7455 4.7455 4.7455 6.3117 6.3117 6.3117 6.3117 7.1436 7.1436 7.1436 7.1436 9.4250 9.4250 9.4250 9.4250 10.7950 10.7950 10.7951 10.7951 11.0199 11.0199 11.0200 11.0200 11.5095 11.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2598 ( 20840 PWs) bands (ev): -38.2648 -38.2648 -38.2648 -38.2648 -32.6668 -32.6668 -32.6668 -32.6668 -32.6551 -32.6551 -32.6551 -32.6551 -14.0367 -14.0367 -14.0367 -14.0367 -13.9855 -13.9855 -13.9855 -13.9855 -13.6920 -13.6920 -13.6920 -13.6920 -13.6350 -13.6350 -13.6350 -13.6350 -13.5637 -13.5637 -13.5637 -13.5637 -13.5486 -13.5486 -13.5486 -13.5486 -7.6150 -7.6150 -7.6150 -7.6150 -4.3197 -4.3197 -4.3197 -4.3197 2.0028 2.0028 2.0028 2.0028 2.5850 2.5850 2.5850 2.5850 3.2026 3.2026 3.2026 3.2026 3.8708 3.8708 3.8708 3.8708 4.6719 4.6719 4.6719 4.6719 6.3090 6.3090 6.3090 6.3090 6.8277 6.8277 6.8277 6.8277 9.5467 9.5467 9.5467 9.5467 10.9903 10.9903 10.9905 10.9905 11.1131 11.1131 11.1131 11.1131 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5196 ( 20788 PWs) bands (ev): -38.2644 -38.2644 -38.2644 -38.2644 -32.6624 -32.6624 -32.6624 -32.6624 -32.6511 -32.6511 -32.6511 -32.6511 -14.0347 -14.0347 -14.0347 -14.0347 -14.0022 -14.0022 -14.0022 -14.0022 -13.6921 -13.6921 -13.6921 -13.6921 -13.6620 -13.6620 -13.6620 -13.6620 -13.6055 -13.6055 -13.6055 -13.6055 -13.5646 -13.5646 -13.5646 -13.5646 -7.5590 -7.5590 -7.5590 -7.5590 -4.2865 -4.2865 -4.2865 -4.2865 2.3342 2.3342 2.3342 2.3342 2.3611 2.3611 2.3611 2.3611 3.1869 3.1869 3.1869 3.1869 3.6634 3.6634 3.6634 3.6634 4.4814 4.4814 4.4814 4.4814 6.2979 6.2979 6.2979 6.2979 6.3240 6.3240 6.3240 6.3240 9.6481 9.6481 9.6481 9.6481 10.2181 10.2181 10.2181 10.2181 11.4109 11.5288 11.5289 11.5289 11.5290 11.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7795 ( 20804 PWs) bands (ev): -38.2641 -38.2641 -38.2641 -38.2641 -32.6590 -32.6590 -32.6590 -32.6590 -32.6478 -32.6478 -32.6478 -32.6478 -14.0359 -14.0359 -14.0359 -14.0359 -14.0257 -14.0257 -14.0257 -14.0257 -13.7054 -13.7054 -13.7054 -13.7054 -13.6816 -13.6816 -13.6816 -13.6816 -13.6249 -13.6249 -13.6249 -13.6249 -13.5644 -13.5644 -13.5644 -13.5644 -7.5176 -7.5176 -7.5176 -7.5176 -4.2605 -4.2605 -4.2605 -4.2605 2.1942 2.1942 2.1942 2.1942 2.7793 2.7793 2.7793 2.7793 3.1188 3.1188 3.1188 3.1188 3.3850 3.3850 3.3850 3.3850 4.2895 4.2895 4.2895 4.2895 6.0427 6.0427 6.0427 6.0427 6.2840 6.2840 6.2840 6.2840 9.6519 9.6519 9.6519 9.6519 9.8092 9.8092 9.8092 9.8092 11.2933 11.2933 11.2933 11.2933 12.4727 12.4727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5318 ev ! total energy = -407.19360811 Ry Harris-Foulkes estimate = -407.19360812 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.07349222 Ry hartree contribution = 84.85148307 Ry xc contribution = -85.22903153 Ry ewald contribution = -281.74256743 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiCa2HC3.save init_run : 8.00s CPU 8.51s WALL ( 1 calls) electrons : 225.11s CPU 232.69s WALL ( 1 calls) Called by init_run: wfcinit : 7.33s CPU 7.64s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 199.31s CPU 205.49s WALL ( 11 calls) sum_band : 24.41s CPU 25.00s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 1.18s CPU 1.72s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.83s CPU 0.87s WALL ( 552 calls) cegterg : 190.17s CPU 194.88s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.51s WALL ( 264 calls) addusdens : 0.80s CPU 1.25s WALL ( 11 calls) Called by *egterg: h_psi : 133.28s CPU 133.83s WALL ( 1736 calls) s_psi : 7.46s CPU 7.56s WALL ( 1736 calls) g_psi : 0.36s CPU 0.35s WALL ( 1448 calls) cdiaghg : 27.09s CPU 27.49s WALL ( 1712 calls) cegterg:over : 9.65s CPU 9.67s WALL ( 1448 calls) cegterg:upda : 11.28s CPU 11.20s WALL ( 1448 calls) cegterg:last : 3.32s CPU 3.33s WALL ( 291 calls) cdiaghg:chol : 1.65s CPU 1.64s WALL ( 1712 calls) cdiaghg:inve : 1.14s CPU 1.17s WALL ( 1712 calls) cdiaghg:para : 2.04s CPU 2.18s WALL ( 3424 calls) Called by h_psi: h_psi:vloc : 116.27s CPU 116.82s WALL ( 1736 calls) h_psi:vnl : 16.38s CPU 16.36s WALL ( 1736 calls) add_vuspsi : 8.10s CPU 8.13s WALL ( 1736 calls) General routines calbec : 10.63s CPU 10.55s WALL ( 2000 calls) fft : 0.25s CPU 0.26s WALL ( 224 calls) fftw : 127.34s CPU 127.52s WALL ( 335460 calls) Parallel routines fft_scatter : 33.86s CPU 33.27s WALL ( 335684 calls) PWSCF : 4m 0.46s CPU 4m12.96s WALL This run was terminated on: 16: 0:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=