Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:51 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 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 23 16 4 1519 818 130 Max 24 17 5 1536 846 141 Sum 861 577 177 55069 29855 4947 bravais-lattice index = 14 lattice parameter (alat) = 6.3778 a.u. unit-cell volume = 755.7635 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 6.377825 celldm(2)= 1.000000 celldm(3)= 2.913185 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 2.913185 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.343267 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1144223), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0164609 k( 4) = ( 0.0000000 0.1111111 0.1144223), wk = 0.0329218 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0164609 k( 6) = ( 0.0000000 0.2222222 0.1144223), wk = 0.0329218 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0164609 k( 8) = ( 0.0000000 0.3333333 0.1144223), wk = 0.0329218 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0164609 k( 10) = ( 0.0000000 0.4444444 0.1144223), wk = 0.0329218 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0164609 k( 12) = ( 0.1111111 0.1111111 0.1144223), wk = 0.0329218 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0329218 k( 14) = ( 0.1111111 0.2222222 0.1144223), wk = 0.0658436 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0329218 k( 16) = ( 0.1111111 0.3333333 0.1144223), wk = 0.0658436 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0329218 k( 18) = ( 0.1111111 0.4444444 0.1144223), wk = 0.0658436 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0164609 k( 20) = ( 0.2222222 0.2222222 0.1144223), wk = 0.0329218 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0329218 k( 22) = ( 0.2222222 0.3333333 0.1144223), wk = 0.0658436 k( 23) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0329218 k( 24) = ( 0.2222222 0.4444444 0.1144223), wk = 0.0658436 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0164609 k( 26) = ( 0.3333333 0.3333333 0.1144223), wk = 0.0329218 k( 27) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0329218 k( 28) = ( 0.3333333 0.4444444 0.1144223), wk = 0.0658436 k( 29) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0164609 k( 30) = ( 0.4444444 0.4444444 0.1144223), wk = 0.0329218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0164609 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0164609 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0164609 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0164609 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0329218 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0164609 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0329218 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0329218 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0658436 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0329218 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0658436 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0164609 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0329218 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0658436 k( 23) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0329218 k( 24) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0658436 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0164609 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0329218 k( 27) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0329218 k( 28) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0658436 k( 29) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0164609 k( 30) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0329218 Dense grid: 55069 G-vectors FFT dimensions: ( 36, 36, 100) Smooth grid: 29855 G-vectors FFT dimensions: ( 27, 27, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 216, 76) NL pseudopotentials 0.27 Mb ( 108, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1534) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 216, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.38 Mb ( 164, 2, 76) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 63.99654, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 26.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 7.0 secs total energy = -602.58313232 Ry Harris-Foulkes estimate = -604.48400660 Ry estimated scf accuracy < 2.21372938 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 4.5 total cpu time spent up to now is 14.0 secs total energy = -598.11849162 Ry Harris-Foulkes estimate = -614.35430876 Ry estimated scf accuracy < 97.32341228 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 5.0 total cpu time spent up to now is 21.4 secs total energy = -604.19669500 Ry Harris-Foulkes estimate = -604.33984998 Ry estimated scf accuracy < 0.48961126 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 2.7 total cpu time spent up to now is 25.3 secs total energy = -604.25590044 Ry Harris-Foulkes estimate = -604.26267409 Ry estimated scf accuracy < 0.03337451 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-05, avg # of iterations = 5.8 total cpu time spent up to now is 31.0 secs total energy = -604.25904434 Ry Harris-Foulkes estimate = -604.26005858 Ry estimated scf accuracy < 0.00472867 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 4.4 total cpu time spent up to now is 35.9 secs total energy = -604.25954577 Ry Harris-Foulkes estimate = -604.25968117 Ry estimated scf accuracy < 0.00049467 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 3.2 total cpu time spent up to now is 40.2 secs total energy = -604.25960699 Ry Harris-Foulkes estimate = -604.25961597 Ry estimated scf accuracy < 0.00004776 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-08, avg # of iterations = 3.4 total cpu time spent up to now is 44.7 secs total energy = -604.25961593 Ry Harris-Foulkes estimate = -604.25961731 Ry estimated scf accuracy < 0.00000544 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-09, avg # of iterations = 2.2 total cpu time spent up to now is 48.5 secs total energy = -604.25961643 Ry Harris-Foulkes estimate = -604.25961657 Ry estimated scf accuracy < 0.00000068 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.3 total cpu time spent up to now is 52.7 secs total energy = -604.25961655 Ry Harris-Foulkes estimate = -604.25961658 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 2.4 total cpu time spent up to now is 56.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3727 PWs) bands (ev): -52.3665 -52.3665 -52.3657 -52.3657 -51.4566 -51.4566 -51.3441 -51.3441 -25.2576 -25.2576 -25.2555 -25.2555 -24.4196 -24.4196 -24.1367 -24.1367 -16.6266 -16.6266 -16.5989 -16.5989 -16.5833 -16.5833 -16.5548 -16.5548 -15.8850 -15.8850 -15.7343 -15.7343 -15.3800 -15.3800 -15.1863 -15.1863 0.1423 0.1423 0.7935 0.7935 7.9928 7.9928 10.1786 10.1786 10.3751 10.3751 11.7568 11.7568 11.9293 11.9293 12.5011 12.5011 12.6547 12.6547 12.8896 12.8896 13.0337 13.0337 13.4349 13.4349 14.6518 14.6518 15.7368 15.7368 15.9330 15.9330 16.0318 16.0318 16.3135 16.3135 16.4389 16.4389 16.7227 16.7227 17.1301 17.1301 17.5296 17.5297 17.9551 17.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0503 0.0503 0.0000 0.0000 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 0.1144 ( 3747 PWs) bands (ev): -52.3666 -52.3666 -52.3658 -52.3658 -51.4566 -51.4566 -51.3441 -51.3441 -25.2576 -25.2576 -25.2556 -25.2556 -24.4195 -24.4195 -24.1369 -24.1369 -16.6267 -16.6267 -16.5990 -16.5990 -16.5839 -16.5839 -16.5542 -16.5542 -15.8848 -15.8848 -15.7343 -15.7343 -15.3803 -15.3803 -15.1866 -15.1866 0.1596 0.1596 0.7705 0.7705 8.2953 8.2953 9.1348 9.1348 11.3116 11.3116 11.7642 11.7642 11.9131 11.9131 12.5109 12.5109 12.6403 12.6403 12.8854 12.8854 13.0224 13.0224 13.4312 13.4312 14.6849 14.6849 15.7380 15.7380 15.9323 15.9323 16.0202 16.0202 16.3128 16.3128 16.4273 16.4273 16.7180 16.7180 16.8711 16.8711 16.9922 16.9922 18.0621 18.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.0529 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 = 0.0000 0.1111-0.0000 ( 3729 PWs) bands (ev): -52.3656 -52.3656 -52.3649 -52.3649 -51.4528 -51.4528 -51.3471 -51.3471 -25.2597 -25.2597 -25.2571 -25.2571 -24.4165 -24.4165 -24.1505 -24.1505 -16.6362 -16.6362 -16.6177 -16.6177 -16.5828 -16.5828 -16.5516 -16.5516 -15.8777 -15.8777 -15.7441 -15.7441 -15.3840 -15.3840 -15.2101 -15.2101 0.2551 0.2551 0.8902 0.8902 8.1838 8.1838 10.2542 10.2542 10.3039 10.3039 11.5795 11.5795 11.9419 11.9419 12.0792 12.0792 12.5381 12.5381 12.8176 12.8176 13.0655 13.0655 13.4722 13.4722 14.8531 14.8531 15.5509 15.5509 15.5818 15.5818 15.8710 15.8710 16.0944 16.0944 16.3029 16.3029 16.5899 16.5899 17.4466 17.4466 17.5478 17.5478 17.6160 17.6160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8341 0.8341 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 0.1111 0.1144 ( 3742 PWs) bands (ev): -52.3656 -52.3656 -52.3649 -52.3649 -51.4529 -51.4529 -51.3471 -51.3471 -25.2598 -25.2598 -25.2572 -25.2572 -24.4165 -24.4165 -24.1506 -24.1506 -16.6363 -16.6363 -16.6178 -16.6178 -16.5834 -16.5834 -16.5510 -16.5510 -15.8777 -15.8777 -15.7442 -15.7442 -15.3841 -15.3841 -15.2102 -15.2102 0.2703 0.2703 0.8704 0.8704 8.4635 8.4635 9.2346 9.2346 11.2087 11.2087 11.6765 11.6765 11.8503 11.8503 11.9761 11.9761 12.6142 12.6142 12.8716 12.8716 13.0957 13.0957 13.3196 13.3196 14.9460 14.9460 15.5427 15.5427 15.6081 15.6081 15.8054 15.8054 16.0289 16.0289 16.2682 16.2682 16.8056 16.8056 17.1076 17.1076 17.4716 17.4716 17.6594 17.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 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 0.2222-0.0000 ( 3729 PWs) bands (ev): -52.3632 -52.3632 -52.3627 -52.3627 -51.4421 -51.4421 -51.3557 -51.3557 -25.2649 -25.2649 -25.2615 -25.2615 -24.4058 -24.4058 -24.1882 -24.1882 -16.6678 -16.6678 -16.6618 -16.6618 -16.5791 -16.5791 -16.5412 -16.5412 -15.8635 -15.8635 -15.7629 -15.7629 -15.3989 -15.3989 -15.2667 -15.2667 0.5669 0.5669 1.1416 1.1416 8.7196 8.7196 9.5974 9.5974 10.3184 10.3184 11.1157 11.1157 11.4518 11.4518 12.2175 12.2175 12.3843 12.3843 12.7724 12.7724 13.2323 13.2323 13.9066 13.9066 14.6170 14.6170 14.8108 14.8108 15.4526 15.4526 15.6901 15.6901 15.9716 15.9716 16.5478 16.5478 16.6390 16.6390 16.8624 16.8624 17.2178 17.2178 18.0145 18.0145 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1144 ( 3731 PWs) bands (ev): -52.3632 -52.3632 -52.3626 -52.3626 -51.4421 -51.4421 -51.3558 -51.3558 -25.2650 -25.2650 -25.2615 -25.2615 -24.4058 -24.4058 -24.1881 -24.1881 -16.6679 -16.6679 -16.6617 -16.6617 -16.5795 -16.5795 -16.5406 -16.5406 -15.8635 -15.8635 -15.7630 -15.7630 -15.3990 -15.3990 -15.2667 -15.2667 0.5773 0.5773 1.1287 1.1287 8.8769 8.8769 9.3545 9.3545 10.3580 10.3580 10.8389 10.8389 11.9102 11.9102 12.2109 12.2109 12.4370 12.4370 12.7063 12.7063 13.2667 13.2667 13.7041 13.7041 14.7937 14.7937 14.9535 14.9535 15.4673 15.4673 15.6086 15.6086 16.1395 16.1395 16.4639 16.4639 16.5421 16.5421 16.7030 16.7030 16.8091 16.8091 18.1406 18.1406 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 k = 0.0000 0.3333-0.0000 ( 3732 PWs) bands (ev): -52.3604 -52.3604 -52.3602 -52.3602 -51.4259 -51.4259 -51.3695 -51.3695 -25.2702 -25.2702 -25.2673 -25.2673 -24.3836 -24.3836 -24.2410 -24.2410 -16.7143 -16.7143 -16.7014 -16.7014 -16.5699 -16.5699 -16.5322 -16.5322 -15.8490 -15.8490 -15.7810 -15.7810 -15.4180 -15.4180 -15.3293 -15.3293 0.9940 0.9940 1.4266 1.4266 8.7116 8.7116 9.1976 9.1976 9.7041 9.7041 11.2293 11.2293 11.5331 11.5331 12.1287 12.1287 12.3578 12.3578 12.4635 12.4635 13.7199 13.7199 14.2517 14.2517 14.3624 14.3624 14.3981 14.3981 15.4824 15.4824 15.6125 15.6125 15.9298 15.9298 16.0426 16.0426 16.9624 16.9624 17.2009 17.2009 17.4609 17.4609 17.6978 17.6978 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 0.0629 0.0629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1144 ( 3726 PWs) bands (ev): -52.3605 -52.3605 -52.3601 -52.3601 -51.4259 -51.4259 -51.3695 -51.3695 -25.2703 -25.2703 -25.2671 -25.2671 -24.3836 -24.3836 -24.2409 -24.2409 -16.7144 -16.7144 -16.7013 -16.7013 -16.5701 -16.5701 -16.5318 -16.5318 -15.8490 -15.8490 -15.7810 -15.7810 -15.4179 -15.4179 -15.3293 -15.3293 0.9998 0.9998 1.4206 1.4206 8.6464 8.6464 9.2325 9.2325 9.8322 9.8322 10.7266 10.7266 12.0984 12.0984 12.2056 12.2056 12.3103 12.3103 12.4769 12.4769 13.7169 13.7169 13.9440 13.9440 14.3539 14.3539 14.7053 14.7053 15.2686 15.2686 15.4744 15.4744 16.0214 16.0214 16.1880 16.1880 16.8290 16.8290 17.2230 17.2230 17.2957 17.2957 17.7071 17.7071 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 3718 PWs) bands (ev): -52.3586 -52.3586 -52.3586 -52.3586 -51.4067 -51.4067 -51.3871 -51.3871 -25.2729 -25.2729 -25.2718 -25.2718 -24.3471 -24.3471 -24.2973 -24.2973 -16.7391 -16.7391 -16.7329 -16.7329 -16.5529 -16.5529 -16.5365 -16.5365 -15.8293 -15.8293 -15.8040 -15.8040 -15.4156 -15.4156 -15.3825 -15.3825 1.3862 1.3862 1.5545 1.5545 8.2563 8.2563 8.4770 8.4770 10.5080 10.5080 11.2343 11.2343 11.6386 11.6386 12.0023 12.0023 12.0750 12.0750 12.2007 12.2007 14.0409 14.0409 14.3690 14.3690 14.5558 14.5558 14.6119 14.6119 14.7789 14.7789 14.8980 14.8980 16.2844 16.2844 16.5538 16.5538 16.7284 16.7284 17.6771 17.6771 17.9876 17.9876 18.4473 18.4473 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 k = 0.0000 0.4444 0.1144 ( 3712 PWs) bands (ev): -52.3586 -52.3586 -52.3585 -52.3585 -51.4067 -51.4067 -51.3871 -51.3871 -25.2730 -25.2730 -25.2717 -25.2717 -24.3470 -24.3470 -24.2974 -24.2974 -16.7393 -16.7393 -16.7327 -16.7327 -16.5531 -16.5531 -16.5363 -16.5363 -15.8293 -15.8293 -15.8040 -15.8040 -15.4155 -15.4155 -15.3825 -15.3825 1.3886 1.3886 1.5533 1.5533 8.2477 8.2477 8.4524 8.4524 10.5591 10.5591 10.9119 10.9119 12.0074 12.0074 12.0606 12.0606 12.1356 12.1356 12.3689 12.3689 13.8148 13.8148 14.0950 14.0950 14.3440 14.3440 14.7144 14.7144 14.7938 14.7938 14.9352 14.9352 16.4331 16.4331 16.6777 16.6777 16.9098 16.9098 17.8011 17.8011 17.9779 17.9779 18.2032 18.2032 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 k = 0.1111 0.1111-0.0000 ( 3743 PWs) bands (ev): -52.3647 -52.3647 -52.3641 -52.3641 -51.4492 -51.4492 -51.3498 -51.3498 -25.2619 -25.2619 -25.2591 -25.2591 -24.4137 -24.4137 -24.1635 -24.1635 -16.6458 -16.6458 -16.6303 -16.6303 -16.5860 -16.5860 -16.5515 -16.5515 -15.8735 -15.8735 -15.7495 -15.7495 -15.3965 -15.3965 -15.2266 -15.2266 0.3626 0.3626 0.9807 0.9807 8.3729 8.3729 10.2695 10.2695 10.4005 10.4005 11.4993 11.4993 11.7618 11.7618 11.9868 11.9868 12.4071 12.4071 12.4925 12.4925 12.8937 12.8937 13.5639 13.5639 14.9320 14.9320 15.0884 15.0884 15.3440 15.3440 16.0100 16.0100 16.1942 16.1942 16.4515 16.4515 16.5570 16.5570 17.4498 17.4498 17.6824 17.6824 17.8819 17.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1144 ( 3725 PWs) bands (ev): -52.3647 -52.3647 -52.3640 -52.3640 -51.4492 -51.4492 -51.3498 -51.3498 -25.2618 -25.2618 -25.2589 -25.2589 -24.4136 -24.4136 -24.1634 -24.1634 -16.6458 -16.6458 -16.6303 -16.6303 -16.5863 -16.5863 -16.5507 -16.5507 -15.8734 -15.8734 -15.7495 -15.7495 -15.3964 -15.3964 -15.2265 -15.2265 0.3762 0.3762 0.9631 0.9631 8.6336 8.6336 9.3542 9.3542 11.2097 11.2097 11.5749 11.5749 11.7553 11.7553 11.8536 11.8536 12.2417 12.2417 12.6764 12.6764 12.9952 12.9952 13.4217 13.4217 14.9894 14.9894 15.0827 15.0827 15.5328 15.5328 15.9181 15.9181 16.1949 16.1949 16.4374 16.4374 16.5391 16.5391 16.8798 16.8798 17.4599 17.4599 18.1828 18.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1362 0.1362 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 = 0.1111 0.2222-0.0000 ( 3728 PWs) bands (ev): -52.3623 -52.3623 -52.3619 -52.3619 -51.4390 -51.4390 -51.3578 -51.3578 -25.2670 -25.2670 -25.2639 -25.2639 -24.4036 -24.4036 -24.1990 -24.1990 -16.6823 -16.6823 -16.6612 -16.6612 -16.5848 -16.5848 -16.5461 -16.5461 -15.8752 -15.8752 -15.7494 -15.7494 -15.4304 -15.4304 -15.2666 -15.2666 0.6592 0.6592 1.2145 1.2145 8.8993 8.8993 9.7620 9.7620 10.3856 10.3856 11.2319 11.2319 11.3443 11.3443 11.7477 11.7477 12.1600 12.1600 12.5933 12.5933 13.2208 13.2208 13.7401 13.7401 14.5118 14.5118 14.6485 14.6485 15.0139 15.0139 15.8535 15.8535 16.1987 16.1987 16.8494 16.8494 16.9560 16.9560 17.0528 17.0528 17.2437 17.2437 17.9133 17.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9480 0.9480 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 = 0.1111 0.2222 0.1144 ( 3731 PWs) bands (ev): -52.3623 -52.3623 -52.3619 -52.3619 -51.4389 -51.4389 -51.3578 -51.3578 -25.2671 -25.2671 -25.2638 -25.2638 -24.4036 -24.4036 -24.1990 -24.1990 -16.6824 -16.6824 -16.6613 -16.6613 -16.5852 -16.5852 -16.5457 -16.5457 -15.8752 -15.8752 -15.7495 -15.7495 -15.4304 -15.4304 -15.2666 -15.2666 0.6692 0.6692 1.2025 1.2025 9.0579 9.0579 9.5117 9.5117 10.4168 10.4168 10.8801 10.8801 11.6996 11.6996 11.9833 11.9833 12.0657 12.0657 12.6536 12.6536 13.2535 13.2535 13.6186 13.6186 14.6200 14.6200 14.7925 14.7925 15.0848 15.0848 15.5887 15.5887 15.8926 15.8926 16.6720 16.6720 16.9230 16.9230 17.1198 17.1198 17.5276 17.5276 18.0101 18.0101 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 0.5072 0.5072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.0000 ( 3718 PWs) bands (ev): -52.3597 -52.3597 -52.3594 -52.3594 -51.4236 -51.4236 -51.3706 -51.3706 -25.2726 -25.2726 -25.2699 -25.2699 -24.3827 -24.3827 -24.2487 -24.2487 -16.7308 -16.7308 -16.6934 -16.6934 -16.5788 -16.5788 -16.5377 -16.5377 -15.8946 -15.8946 -15.7317 -15.7317 -15.4658 -15.4658 -15.3154 -15.3154 1.0642 1.0642 1.4774 1.4774 8.8958 8.8958 9.3691 9.3691 9.7049 9.7049 11.4292 11.4292 11.4458 11.4458 11.7349 11.7349 12.0257 12.0257 12.6302 12.6302 13.6853 13.6853 13.9865 13.9865 14.0901 14.0901 14.3750 14.3750 14.9675 14.9675 15.6837 15.6837 15.8781 15.8781 16.5894 16.5894 16.8809 16.8809 17.4046 17.4046 17.7715 17.7715 17.9153 17.9153 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 0.7487 0.7487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1144 ( 3723 PWs) bands (ev): -52.3597 -52.3597 -52.3594 -52.3594 -51.4236 -51.4236 -51.3706 -51.3706 -25.2727 -25.2727 -25.2698 -25.2698 -24.3827 -24.3827 -24.2488 -24.2488 -16.7309 -16.7309 -16.6934 -16.6934 -16.5791 -16.5791 -16.5374 -16.5374 -15.8947 -15.8947 -15.7317 -15.7317 -15.4658 -15.4658 -15.3154 -15.3154 1.0702 1.0702 1.4713 1.4713 8.8307 8.8307 9.3583 9.3583 9.8817 9.8817 10.8115 10.8115 11.7354 11.7354 11.9593 11.9593 12.2270 12.2270 12.6189 12.6189 13.6655 13.6655 13.8385 13.8385 14.2819 14.2819 14.4017 14.4017 14.9717 14.9717 15.1231 15.1231 16.0056 16.0056 16.7769 16.7769 17.0530 17.0530 17.3647 17.3647 17.6400 17.6400 17.9948 17.9948 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 3724 PWs) bands (ev): -52.3579 -52.3579 -52.3578 -52.3578 -51.4055 -51.4055 -51.3871 -51.3871 -25.2757 -25.2757 -25.2746 -25.2746 -24.3486 -24.3486 -24.3019 -24.3019 -16.7617 -16.7617 -16.7160 -16.7160 -16.5704 -16.5704 -16.5348 -16.5348 -15.9134 -15.9134 -15.7160 -15.7160 -15.4790 -15.4790 -15.3553 -15.3553 1.4339 1.4339 1.5929 1.5929 8.4260 8.4260 8.6214 8.6214 10.4473 10.4473 11.0446 11.0446 11.8248 11.8248 11.9142 11.9142 11.9950 11.9950 12.3410 12.3410 13.9446 13.9446 14.1418 14.1418 14.1929 14.1929 14.3239 14.3239 14.8717 14.8717 14.9963 14.9963 15.8576 15.8576 16.2694 16.2694 17.4765 17.4765 17.9574 17.9574 18.2556 18.2556 18.5475 18.5475 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 0.9311 0.9311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1144 ( 3721 PWs) bands (ev): -52.3579 -52.3579 -52.3578 -52.3578 -51.4055 -51.4055 -51.3870 -51.3870 -25.2757 -25.2757 -25.2746 -25.2746 -24.3485 -24.3485 -24.3020 -24.3020 -16.7616 -16.7616 -16.7160 -16.7160 -16.5704 -16.5704 -16.5348 -16.5348 -15.9134 -15.9134 -15.7160 -15.7160 -15.4789 -15.4789 -15.3552 -15.3552 1.4363 1.4363 1.5916 1.5916 8.4112 8.4112 8.5976 8.5976 10.5054 10.5054 10.8538 10.8538 11.8627 11.8627 11.9537 11.9537 12.2759 12.2759 12.4851 12.4851 13.7140 13.7140 13.9244 13.9244 14.2100 14.2100 14.2947 14.2947 14.8391 14.8391 15.0019 15.0019 16.0332 16.0332 16.4282 16.4282 17.3912 17.3912 17.8882 17.8882 18.1536 18.1536 18.5356 18.5356 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 k = 0.2222 0.2222-0.0000 ( 3725 PWs) bands (ev): -52.3602 -52.3602 -52.3599 -52.3599 -51.4301 -51.4301 -51.3640 -51.3640 -25.2726 -25.2726 -25.2699 -25.2699 -24.3957 -24.3957 -24.2287 -24.2287 -16.7149 -16.7149 -16.6762 -16.6762 -16.5918 -16.5918 -16.5517 -16.5517 -15.9089 -15.9089 -15.7105 -15.7105 -15.4972 -15.4972 -15.2804 -15.2804 0.9128 0.9128 1.4012 1.4012 9.3503 9.3503 10.0584 10.0584 10.3655 10.3655 10.6070 10.6070 11.2082 11.2082 11.4015 11.4015 11.6429 11.6429 13.1217 13.1217 13.2120 13.2120 13.6004 13.6004 14.0024 14.0024 14.3661 14.3661 14.6379 14.6379 15.9840 15.9840 16.0240 16.0240 16.7171 16.7171 17.3345 17.3345 17.4357 17.4357 17.6292 17.6292 17.9585 17.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.1144 ( 3720 PWs) bands (ev): -52.3602 -52.3602 -52.3598 -52.3598 -51.4302 -51.4302 -51.3640 -51.3640 -25.2726 -25.2726 -25.2698 -25.2698 -24.3956 -24.3956 -24.2288 -24.2288 -16.7149 -16.7149 -16.6762 -16.6762 -16.5920 -16.5920 -16.5514 -16.5514 -15.9088 -15.9088 -15.7105 -15.7105 -15.4973 -15.4973 -15.2804 -15.2804 0.9212 0.9212 1.3916 1.3916 9.4733 9.4733 9.8342 9.8342 10.4301 10.4301 10.6141 10.6141 11.0223 11.0223 11.2074 11.2074 12.2166 12.2166 13.1426 13.1426 13.2416 13.2416 13.5589 13.5589 14.1450 14.1450 14.3598 14.3598 14.6772 14.6772 15.2650 15.2650 15.9775 15.9775 16.9850 16.9850 17.1865 17.1865 17.6807 17.6807 17.8812 17.8812 17.9769 17.9769 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 3714 PWs) bands (ev): -52.3577 -52.3577 -52.3576 -52.3576 -51.4172 -51.4172 -51.3739 -51.3739 -25.2787 -25.2787 -25.2769 -25.2769 -24.3791 -24.3791 -24.2702 -24.2702 -16.7566 -16.7566 -16.6993 -16.6993 -16.5945 -16.5945 -16.5484 -16.5484 -15.9510 -15.9510 -15.6635 -15.6635 -15.5555 -15.5555 -15.3138 -15.3138 1.2544 1.2544 1.6063 1.6063 9.3763 9.3763 9.4863 9.4863 10.0264 10.0264 10.7376 10.7376 11.2451 11.2451 11.3467 11.3467 12.0132 12.0132 12.9975 12.9975 13.5801 13.5801 13.7286 13.7286 13.8020 13.8020 14.1489 14.1489 14.5867 14.5867 15.0847 15.0847 16.0893 16.0893 16.6012 16.6012 17.6890 17.6890 17.9344 17.9344 18.1478 18.1478 18.2590 18.2590 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 k = 0.2222 0.3333 0.1144 ( 3719 PWs) bands (ev): -52.3578 -52.3578 -52.3575 -52.3575 -51.4172 -51.4172 -51.3739 -51.3739 -25.2788 -25.2788 -25.2768 -25.2768 -24.3791 -24.3791 -24.2702 -24.2702 -16.7566 -16.7566 -16.6994 -16.6994 -16.5946 -16.5946 -16.5483 -16.5483 -15.9510 -15.9510 -15.6635 -15.6635 -15.5556 -15.5556 -15.3139 -15.3139 1.2604 1.2604 1.6005 1.6005 9.3184 9.3184 9.4443 9.4443 10.2210 10.2210 10.7239 10.7239 10.9427 10.9427 11.3070 11.3070 12.4625 12.4625 13.0225 13.0225 13.5649 13.5649 13.7006 13.7006 13.8899 13.8899 14.1467 14.1467 14.6011 14.6011 14.8001 14.8001 16.0242 16.0242 16.6038 16.6038 17.7252 17.7252 17.8704 17.8704 18.2129 18.2129 18.3752 18.3752 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.0000 ( 3714 PWs) bands (ev): -52.3561 -52.3561 -52.3561 -52.3561 -51.4021 -51.4021 -51.3870 -51.3870 -25.2826 -25.2826 -25.2818 -25.2818 -24.3517 -24.3517 -24.3140 -24.3140 -16.7851 -16.7851 -16.7156 -16.7156 -16.5950 -16.5950 -16.5429 -16.5429 -15.9807 -15.9807 -15.6470 -15.6470 -15.5646 -15.5646 -15.3490 -15.3490 1.5600 1.5600 1.6918 1.6918 8.8548 8.8548 8.9597 8.9597 10.2972 10.2972 10.5671 10.5671 11.5846 11.5846 11.7400 11.7400 12.3856 12.3856 12.6662 12.6662 13.5384 13.5384 13.6766 13.6766 14.0440 14.0440 14.1269 14.1269 14.6140 14.6140 14.6748 14.6748 16.0916 16.0916 16.4620 16.4620 18.0523 18.0523 18.2186 18.2186 18.4742 18.4742 18.7257 18.7257 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 k = 0.2222 0.4444 0.1144 ( 3721 PWs) bands (ev): -52.3562 -52.3562 -52.3561 -52.3561 -51.4021 -51.4021 -51.3871 -51.3871 -25.2827 -25.2827 -25.2817 -25.2817 -24.3518 -24.3518 -24.3139 -24.3139 -16.7852 -16.7852 -16.7156 -16.7156 -16.5951 -16.5951 -16.5428 -16.5428 -15.9807 -15.9807 -15.6470 -15.6470 -15.5647 -15.5647 -15.3490 -15.3490 1.5627 1.5627 1.6903 1.6903 8.8281 8.8281 8.9281 8.9281 10.3643 10.3643 10.5382 10.5382 11.5425 11.5425 11.7079 11.7079 12.5972 12.5972 12.7781 12.7781 13.4832 13.4832 13.5719 13.5719 14.0620 14.0620 14.1087 14.1087 14.6268 14.6268 14.7288 14.7288 16.0209 16.0209 16.3690 16.3690 17.9884 17.9884 18.2853 18.2853 18.3660 18.3660 18.6481 18.6481 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3714 PWs) bands (ev): -52.3556 -52.3556 -52.3554 -52.3554 -51.4079 -51.4079 -51.3797 -51.3797 -25.2859 -25.2859 -25.2847 -25.2847 -24.3704 -24.3704 -24.2993 -24.2993 -16.7837 -16.7837 -16.7221 -16.7221 -16.6041 -16.6041 -16.5540 -16.5540 -15.9868 -15.9868 -15.6699 -15.6699 -15.5757 -15.5757 -15.3366 -15.3366 1.5034 1.5034 1.7462 1.7462 9.3195 9.3195 9.8519 9.8519 9.9691 9.9691 10.5520 10.5520 10.7459 10.7459 11.0916 11.0916 12.5243 12.5243 13.0683 13.0683 13.3568 13.3568 13.7202 13.7202 14.0328 14.0328 14.1009 14.1009 14.3954 14.3954 14.5263 14.5263 16.4885 16.4885 16.8255 16.8255 18.0960 18.0960 18.3353 18.3353 18.4688 18.4688 18.6893 18.6893 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 k = 0.3333 0.3333 0.1144 ( 3718 PWs) bands (ev): -52.3556 -52.3556 -52.3554 -52.3554 -51.4079 -51.4079 -51.3797 -51.3797 -25.2859 -25.2859 -25.2848 -25.2848 -24.3703 -24.3703 -24.2994 -24.2994 -16.7837 -16.7837 -16.7221 -16.7221 -16.6041 -16.6041 -16.5540 -16.5540 -15.9868 -15.9868 -15.6699 -15.6699 -15.5757 -15.5757 -15.3367 -15.3367 1.5085 1.5085 1.7417 1.7417 9.2852 9.2852 9.8575 9.8575 9.9490 9.9490 10.5479 10.5479 10.7139 10.7139 11.0839 11.0839 12.7982 12.7982 13.1155 13.1155 13.3206 13.3206 13.7141 13.7141 14.0583 14.0583 14.1334 14.1334 14.3705 14.3705 14.5336 14.5336 16.1357 16.1357 16.7618 16.7618 17.9878 17.9878 18.0393 18.0393 18.5587 18.5587 18.8084 18.8084 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 k = 0.3333 0.4444-0.0000 ( 3729 PWs) bands (ev): -52.3542 -52.3542 -52.3541 -52.3541 -51.3976 -51.3976 -51.3877 -51.3877 -25.2907 -25.2907 -25.2900 -25.2900 -24.3539 -24.3539 -24.3294 -24.3294 -16.8021 -16.8021 -16.7415 -16.7415 -16.6064 -16.6064 -16.5563 -16.5563 -15.9988 -15.9988 -15.7297 -15.7297 -15.5274 -15.5274 -15.3676 -15.3676 1.7169 1.7169 1.8047 1.8047 9.1915 9.1915 9.3512 9.3512 10.1386 10.1386 10.2474 10.2474 11.1236 11.1236 11.2471 11.2471 12.6723 12.6723 12.9056 12.9056 13.2800 13.2800 13.5079 13.5079 14.1479 14.1479 14.2227 14.2227 14.5057 14.5057 14.7819 14.7819 16.6779 16.6779 16.9451 16.9451 18.2561 18.2561 18.4167 18.4167 18.8477 18.8477 18.9881 18.9883 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 k = 0.3333 0.4444 0.1144 ( 3737 PWs) bands (ev): -52.3542 -52.3542 -52.3541 -52.3541 -51.3976 -51.3976 -51.3878 -51.3878 -25.2907 -25.2907 -25.2901 -25.2901 -24.3540 -24.3540 -24.3294 -24.3294 -16.8021 -16.8021 -16.7415 -16.7415 -16.6065 -16.6065 -16.5564 -16.5564 -15.9989 -15.9989 -15.7297 -15.7297 -15.5275 -15.5275 -15.3677 -15.3677 1.7194 1.7194 1.8034 1.8034 9.1544 9.1544 9.3226 9.3226 10.1675 10.1675 10.2797 10.2797 11.0000 11.0000 11.2837 11.2837 12.8312 12.8312 12.9968 12.9968 13.2671 13.2671 13.5441 13.5441 14.1683 14.1683 14.2639 14.2639 14.5305 14.5305 14.7844 14.7844 16.3722 16.3722 16.7259 16.7259 18.3487 18.3487 18.5076 18.5076 18.6490 18.6490 18.9307 18.9307 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 k = 0.4444 0.4444-0.0000 ( 3758 PWs) bands (ev): -52.3529 -52.3529 -52.3529 -52.3529 -51.3932 -51.3932 -51.3898 -51.3898 -25.2959 -25.2959 -25.2957 -25.2957 -24.3518 -24.3518 -24.3433 -24.3433 -16.8054 -16.8054 -16.7740 -16.7740 -16.6011 -16.6011 -16.5729 -16.5729 -15.9672 -15.9672 -15.8355 -15.8355 -15.4710 -15.4710 -15.3999 -15.3999 1.8378 1.8378 1.8688 1.8688 9.3186 9.3186 9.4472 9.4472 10.0957 10.0957 10.2079 10.2079 10.8565 10.8565 10.9181 10.9181 12.4688 12.4688 12.5678 12.5678 13.6551 13.6551 13.8046 13.8046 14.0440 14.0440 14.0625 14.0625 15.1531 15.1531 15.3297 15.3297 17.0654 17.0654 17.2482 17.2482 18.5082 18.5082 18.5986 18.5986 18.9554 18.9554 19.0957 19.0958 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 k = 0.4444 0.4444 0.1144 ( 3743 PWs) bands (ev): -52.3529 -52.3529 -52.3528 -52.3528 -51.3932 -51.3932 -51.3897 -51.3897 -25.2959 -25.2959 -25.2956 -25.2956 -24.3517 -24.3517 -24.3432 -24.3432 -16.8054 -16.8054 -16.7740 -16.7740 -16.6010 -16.6010 -16.5728 -16.5728 -15.9671 -15.9671 -15.8355 -15.8355 -15.4709 -15.4709 -15.3998 -15.3998 1.8393 1.8393 1.8687 1.8687 9.2978 9.2978 9.4511 9.4511 10.1078 10.1078 10.2027 10.2027 10.7057 10.7057 10.8870 10.8870 12.7099 12.7099 12.7630 12.7630 13.6529 13.6529 13.8200 13.8200 14.0463 14.0463 14.0747 14.0747 15.1900 15.1900 15.3430 15.3430 16.6693 16.6693 16.8736 16.8736 18.5608 18.5608 18.7205 18.7205 18.8288 18.8288 18.9617 18.9617 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 the Fermi energy is 15.8930 ev ! total energy = -604.25961656 Ry Harris-Foulkes estimate = -604.25961656 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.83374407 Ry hartree contribution = 131.12409303 Ry xc contribution = -176.45943214 Ry ewald contribution = -354.09031775 Ry smearing contrib. (-TS) = -0.00021563 Ry convergence has been achieved in 11 iterations Writing output data file Ta2Se.save init_run : 1.50s CPU 1.61s WALL ( 1 calls) electrons : 52.45s CPU 53.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 1.37s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.56s CPU 46.28s WALL ( 11 calls) sum_band : 6.19s CPU 6.28s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.67s CPU 0.68s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 690 calls) cegterg : 43.92s CPU 44.56s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.56s WALL ( 330 calls) addusdens : 0.26s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 23.42s CPU 23.85s WALL ( 1535 calls) s_psi : 1.92s CPU 1.91s WALL ( 1535 calls) g_psi : 0.05s CPU 0.06s WALL ( 1175 calls) cdiaghg : 15.15s CPU 15.30s WALL ( 1505 calls) cegterg:over : 1.74s CPU 1.67s WALL ( 1175 calls) cegterg:upda : 1.18s CPU 1.28s WALL ( 1175 calls) cegterg:last : 0.41s CPU 0.44s WALL ( 330 calls) cdiaghg:chol : 0.82s CPU 0.88s WALL ( 1505 calls) cdiaghg:inve : 0.61s CPU 0.59s WALL ( 1505 calls) cdiaghg:para : 1.00s CPU 1.06s WALL ( 3010 calls) Called by h_psi: h_psi:vloc : 18.94s CPU 19.37s WALL ( 1535 calls) h_psi:vnl : 4.40s CPU 4.40s WALL ( 1535 calls) add_vuspsi : 2.32s CPU 2.33s WALL ( 1535 calls) General routines calbec : 2.73s CPU 2.71s WALL ( 1865 calls) fft : 0.09s CPU 0.07s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 21.06s CPU 21.57s WALL ( 324520 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 8.32s CPU 8.29s WALL ( 324968 calls) PWSCF : 0m57.06s CPU 1m 0.24s WALL This run was terminated on: 21:14:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=