Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:50 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 25 7 1449 1449 211 Max 26 26 8 1460 1460 217 Sum 1831 1831 511 104479 104479 15375 bravais-lattice index = 14 lattice parameter (alat) = 9.1336 a.u. unit-cell volume = 1083.7962 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.133613 celldm(2)= 1.000000 celldm(3)= 1.642439 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.642439 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608851 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Ti 12.00 47.86700 Ti( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8212195 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8212195 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8212195 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8212195 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8212195 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8212195 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8212195 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8212195 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8212195 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8212195 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8212195 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8212195 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2029502), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2029502), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2029502), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2029502), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2029502), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2029502), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2029502), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 104479 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 384, 202) NL pseudopotentials 1.20 Mb ( 192, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1451) G-vector shells 0.01 Mb ( 738) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.73 Mb ( 384, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.52 Mb ( 408, 2, 202) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 167.54808, renormalised to 168.00000 Starting wfc are 160 randomized atomic wfcs + 42 random wfc total cpu time spent up to now is 6.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 34.3 secs total energy = -2097.09467055 Ry Harris-Foulkes estimate = -2102.10407229 Ry estimated scf accuracy < 6.39775859 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.4 total cpu time spent up to now is 60.0 secs total energy = -2091.82523053 Ry Harris-Foulkes estimate = -2107.48366943 Ry estimated scf accuracy < 58.41634511 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.9 total cpu time spent up to now is 89.1 secs total energy = -2095.01742394 Ry Harris-Foulkes estimate = -2105.13842089 Ry estimated scf accuracy < 91.76971891 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.4 total cpu time spent up to now is 110.9 secs total energy = -2100.53508743 Ry Harris-Foulkes estimate = -2100.61490336 Ry estimated scf accuracy < 0.39171549 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 6.2 total cpu time spent up to now is 133.8 secs total energy = -2100.42806845 Ry Harris-Foulkes estimate = -2100.82437571 Ry estimated scf accuracy < 4.97515388 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 3.9 total cpu time spent up to now is 149.0 secs total energy = -2100.58232073 Ry Harris-Foulkes estimate = -2100.60079500 Ry estimated scf accuracy < 0.18582773 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.9 total cpu time spent up to now is 161.2 secs total energy = -2100.58025652 Ry Harris-Foulkes estimate = -2100.58825681 Ry estimated scf accuracy < 0.07955729 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 4.6 total cpu time spent up to now is 176.1 secs total energy = -2100.58119844 Ry Harris-Foulkes estimate = -2100.58438112 Ry estimated scf accuracy < 0.03178726 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 6.5 total cpu time spent up to now is 194.3 secs total energy = -2100.58332416 Ry Harris-Foulkes estimate = -2100.58423335 Ry estimated scf accuracy < 0.00839870 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 5.9 total cpu time spent up to now is 211.5 secs total energy = -2100.58371198 Ry Harris-Foulkes estimate = -2100.58386515 Ry estimated scf accuracy < 0.00088498 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 6.2 total cpu time spent up to now is 231.6 secs total energy = -2100.58389755 Ry Harris-Foulkes estimate = -2100.58390553 Ry estimated scf accuracy < 0.00006838 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 4.1 total cpu time spent up to now is 246.7 secs total energy = -2100.58390209 Ry Harris-Foulkes estimate = -2100.58390377 Ry estimated scf accuracy < 0.00000725 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 5.1 total cpu time spent up to now is 265.9 secs total energy = -2100.58390387 Ry Harris-Foulkes estimate = -2100.58390443 Ry estimated scf accuracy < 0.00000551 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 1.1 total cpu time spent up to now is 277.0 secs total energy = -2100.58390402 Ry Harris-Foulkes estimate = -2100.58390409 Ry estimated scf accuracy < 0.00000049 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 4.9 total cpu time spent up to now is 295.3 secs total energy = -2100.58390412 Ry Harris-Foulkes estimate = -2100.58390413 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 1.4 total cpu time spent up to now is 306.9 secs total energy = -2100.58390412 Ry Harris-Foulkes estimate = -2100.58390412 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-12, avg # of iterations = 4.6 total cpu time spent up to now is 324.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13045 PWs) bands (ev): -62.1072 -62.1072 -62.0778 -62.0778 -61.9636 -61.9636 -61.9636 -61.9636 -61.9587 -61.9587 -61.9587 -61.9587 -61.9544 -61.9544 -61.9251 -61.9251 -40.2215 -40.2215 -40.2056 -40.2056 -40.1750 -40.1750 -40.1583 -40.1583 -31.9513 -31.9513 -31.9240 -31.9240 -31.8474 -31.8474 -31.8411 -31.8411 -31.7991 -31.7991 -31.7297 -31.7297 -31.6430 -31.6430 -31.5782 -31.5782 -30.7780 -30.7780 -30.7629 -30.7629 -30.7100 -30.7100 -30.7017 -30.7017 -30.6597 -30.6597 -30.6572 -30.6572 -30.5597 -30.5597 -30.5193 -30.5193 -30.4908 -30.4908 -30.4704 -30.4704 -30.3913 -30.3913 -30.3904 -30.3904 -30.3559 -30.3559 -30.3148 -30.3148 -30.3127 -30.3127 -30.2979 -30.2979 -16.9358 -16.9358 -16.9044 -16.9044 -16.8380 -16.8380 -16.7889 -16.7889 -16.2972 -16.2972 -16.2854 -16.2854 -16.2830 -16.2830 -16.2166 -16.2166 -16.1806 -16.1806 -16.1309 -16.1309 -16.1255 -16.1255 -16.1157 -16.1157 9.4199 9.4199 11.4111 11.4111 12.1438 12.1438 12.4144 12.4144 12.9885 12.9885 13.0029 13.0029 13.3426 13.3426 13.3500 13.3500 13.6034 13.6034 13.6194 13.6194 13.6873 13.6873 13.8603 13.8603 13.9814 13.9814 13.9875 13.9875 14.4707 14.4707 14.4836 14.4836 14.6014 14.6014 14.6147 14.6147 14.7636 14.7636 14.9981 14.9981 14.9986 14.9986 15.0294 15.0294 15.0304 15.0304 15.5820 15.5820 15.5826 15.5826 15.8315 15.8315 16.0591 16.0591 16.0669 16.0669 16.2780 16.2780 16.2789 16.2789 16.6531 16.6531 16.7617 16.7617 16.7687 16.7687 16.8093 16.8093 16.8155 16.8155 16.8651 16.8651 17.0233 17.0233 17.0796 17.0796 17.0912 17.0912 17.0996 17.0996 17.1045 17.1045 17.1686 17.1686 17.2382 17.2382 17.4008 17.4008 17.4178 17.4178 17.4182 17.4182 17.4569 17.4569 17.7434 17.7434 18.1225 18.1225 18.1520 18.1520 18.3902 18.3902 18.3911 18.3911 18.6032 18.6032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.3440 0.3440 0.2383 0.2383 0.0156 0.0156 0.0100 0.0100 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2030 ( 13069 PWs) bands (ev): -62.0979 -62.0979 -62.0863 -62.0863 -61.9644 -61.9644 -61.9644 -61.9644 -61.9621 -61.9621 -61.9621 -61.9621 -61.9447 -61.9447 -61.9343 -61.9343 -40.2184 -40.2184 -40.2108 -40.2108 -40.1695 -40.1695 -40.1616 -40.1616 -31.9455 -31.9455 -31.9320 -31.9320 -31.8459 -31.8459 -31.8427 -31.8427 -31.7842 -31.7842 -31.7515 -31.7515 -31.6215 -31.6215 -31.5908 -31.5908 -30.7748 -30.7748 -30.7673 -30.7673 -30.7075 -30.7075 -30.7034 -30.7034 -30.6428 -30.6428 -30.6348 -30.6348 -30.5985 -30.5985 -30.5762 -30.5762 -30.4525 -30.4525 -30.4228 -30.4228 -30.4085 -30.4085 -30.3945 -30.3945 -30.3507 -30.3507 -30.3288 -30.3288 -30.3085 -30.3085 -30.3013 -30.3013 -16.9300 -16.9300 -16.9152 -16.9152 -16.8229 -16.8229 -16.7993 -16.7993 -16.2939 -16.2939 -16.2868 -16.2868 -16.2727 -16.2727 -16.2420 -16.2420 -16.1586 -16.1586 -16.1346 -16.1346 -16.1269 -16.1269 -16.1193 -16.1193 9.7226 9.7226 10.5538 10.5538 12.4198 12.4198 12.4537 12.4537 13.0369 13.0369 13.4075 13.4075 13.4080 13.4080 13.4171 13.4171 13.5147 13.5147 13.5340 13.5340 13.5466 13.5466 13.9129 13.9129 14.0901 14.0901 14.0970 14.0970 14.3350 14.3350 14.3477 14.3477 14.6133 14.6133 14.6187 14.6187 14.7672 14.7672 14.7708 14.7708 15.0975 15.0975 15.3545 15.3545 15.3581 15.3581 15.6834 15.6834 15.6856 15.6856 15.8686 15.8686 15.9033 15.9033 15.9130 15.9130 16.0920 16.0920 16.1106 16.1106 16.2004 16.2004 16.4257 16.4257 16.8623 16.8623 16.9175 16.9175 16.9481 16.9481 16.9672 16.9672 17.0278 17.0278 17.0378 17.0378 17.1001 17.1001 17.1349 17.1349 17.1493 17.1493 17.2056 17.2056 17.2243 17.2243 17.2560 17.2560 17.4043 17.4043 17.6391 17.6391 17.6502 17.6502 18.0821 18.0821 18.0844 18.0844 18.3234 18.3234 18.3326 18.3326 18.3332 18.3332 18.4963 18.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 13059 PWs) bands (ev): -62.0946 -62.0946 -62.0737 -62.0737 -61.9767 -61.9767 -61.9664 -61.9664 -61.9645 -61.9645 -61.9615 -61.9615 -61.9509 -61.9509 -61.9249 -61.9249 -40.2189 -40.2189 -40.2028 -40.2028 -40.1778 -40.1778 -40.1611 -40.1611 -31.9326 -31.9326 -31.9113 -31.9113 -31.8419 -31.8419 -31.8394 -31.8394 -31.7867 -31.7867 -31.7302 -31.7302 -31.6522 -31.6522 -31.5864 -31.5864 -30.7785 -30.7785 -30.7575 -30.7575 -30.7016 -30.7016 -30.6908 -30.6908 -30.6599 -30.6599 -30.6482 -30.6482 -30.5531 -30.5531 -30.5209 -30.5209 -30.4940 -30.4940 -30.4766 -30.4766 -30.4129 -30.4129 -30.3835 -30.3835 -30.3684 -30.3684 -30.3367 -30.3367 -30.3219 -30.3219 -30.3071 -30.3071 -16.9305 -16.9305 -16.8996 -16.8996 -16.8446 -16.8446 -16.7983 -16.7983 -16.2939 -16.2939 -16.2843 -16.2843 -16.2790 -16.2790 -16.2102 -16.2102 -16.1869 -16.1869 -16.1342 -16.1342 -16.1249 -16.1249 -16.1166 -16.1166 9.6964 9.6964 11.6275 11.6275 12.3178 12.3178 12.5611 12.5611 13.0467 13.0467 13.0685 13.0685 13.3224 13.3224 13.4267 13.4267 13.5225 13.5225 13.6686 13.6686 13.7894 13.7894 13.9685 13.9685 14.0290 14.0290 14.0546 14.0546 14.3890 14.3890 14.5409 14.5409 14.6041 14.6041 14.7254 14.7254 14.9038 14.9038 14.9359 14.9359 15.0086 15.0086 15.0327 15.0327 15.0753 15.0753 15.4064 15.4064 15.4933 15.4933 15.5334 15.5334 15.7838 15.7838 16.0021 16.0021 16.0078 16.0078 16.0369 16.0369 16.3384 16.3384 16.3476 16.3476 16.6747 16.6747 16.7091 16.7091 16.7687 16.7687 16.8663 16.8663 16.9059 16.9059 16.9660 16.9660 17.0313 17.0313 17.0785 17.0785 17.1906 17.1906 17.2502 17.2502 17.3498 17.3498 17.3581 17.3581 17.5827 17.5827 17.7373 17.7373 17.8053 17.8053 17.8434 17.8434 18.0328 18.0328 18.1140 18.1140 18.3715 18.3716 18.3856 18.3856 18.4545 18.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.9615 0.9615 0.2388 0.2388 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2030 ( 13074 PWs) bands (ev): -62.0898 -62.0898 -62.0799 -62.0799 -61.9764 -61.9764 -61.9721 -61.9721 -61.9639 -61.9639 -61.9628 -61.9628 -61.9429 -61.9429 -61.9301 -61.9301 -40.2159 -40.2159 -40.2083 -40.2083 -40.1721 -40.1721 -40.1642 -40.1642 -31.9280 -31.9280 -31.9174 -31.9174 -31.8403 -31.8403 -31.8392 -31.8392 -31.7767 -31.7767 -31.7502 -31.7502 -31.6301 -31.6301 -31.5992 -31.5992 -30.7736 -30.7736 -30.7632 -30.7632 -30.6984 -30.6984 -30.6932 -30.6932 -30.6405 -30.6405 -30.6320 -30.6320 -30.5911 -30.5911 -30.5762 -30.5762 -30.4571 -30.4571 -30.4293 -30.4293 -30.4200 -30.4200 -30.3939 -30.3939 -30.3650 -30.3650 -30.3447 -30.3447 -30.3214 -30.3214 -30.3121 -30.3121 -16.9249 -16.9249 -16.9105 -16.9105 -16.8299 -16.8299 -16.8078 -16.8078 -16.2927 -16.2927 -16.2865 -16.2865 -16.2668 -16.2668 -16.2366 -16.2366 -16.1635 -16.1635 -16.1401 -16.1401 -16.1250 -16.1250 -16.1189 -16.1189 9.9903 9.9903 10.7979 10.7979 12.5646 12.5646 12.6069 12.6069 13.0871 13.0871 13.2917 13.2917 13.4074 13.4074 13.5037 13.5037 13.5968 13.5968 13.6000 13.6000 13.6797 13.6797 13.9276 13.9276 14.0693 14.0693 14.1742 14.1742 14.3205 14.3205 14.4317 14.4317 14.5819 14.5819 14.6853 14.6853 14.7296 14.7296 14.8162 14.8162 15.0964 15.0964 15.3671 15.3671 15.3744 15.3744 15.5746 15.5746 15.5870 15.5870 15.6245 15.6245 15.7296 15.7296 15.8631 15.8631 15.8892 15.8892 15.9653 15.9653 16.1811 16.1811 16.2980 16.2980 16.5330 16.5330 16.7130 16.7130 16.7663 16.7663 16.7934 16.7934 16.8551 16.8551 16.9569 16.9569 17.0104 17.0104 17.0616 17.0616 17.2606 17.2606 17.2775 17.2775 17.3447 17.3447 17.3683 17.3683 17.6068 17.6068 17.6333 17.6333 17.7315 17.7315 17.8001 17.8001 18.1230 18.1230 18.3450 18.3450 18.3639 18.3639 18.4017 18.4017 18.4470 18.4470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9494 0.9494 0.2722 0.2722 0.0485 0.0485 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 13098 PWs) bands (ev): -62.0765 -62.0765 -62.0608 -62.0608 -62.0028 -62.0028 -61.9845 -61.9845 -61.9667 -61.9667 -61.9631 -61.9631 -61.9506 -61.9506 -61.9201 -61.9201 -40.2121 -40.2121 -40.1957 -40.1957 -40.1851 -40.1851 -40.1682 -40.1682 -31.8981 -31.8981 -31.8847 -31.8847 -31.8448 -31.8448 -31.8127 -31.8127 -31.7527 -31.7527 -31.7315 -31.7315 -31.6783 -31.6783 -31.6110 -31.6110 -30.7828 -30.7828 -30.7466 -30.7466 -30.6903 -30.6903 -30.6619 -30.6619 -30.6496 -30.6496 -30.6116 -30.6116 -30.5444 -30.5444 -30.5254 -30.5254 -30.5048 -30.5048 -30.4840 -30.4840 -30.4535 -30.4535 -30.4227 -30.4227 -30.3780 -30.3780 -30.3716 -30.3716 -30.3581 -30.3581 -30.3052 -30.3052 -16.9169 -16.9169 -16.8863 -16.8863 -16.8609 -16.8609 -16.8206 -16.8206 -16.2984 -16.2984 -16.2706 -16.2706 -16.2679 -16.2679 -16.2056 -16.2056 -16.1926 -16.1926 -16.1423 -16.1423 -16.1299 -16.1299 -16.1131 -16.1131 10.4683 10.4683 12.1492 12.1492 12.6903 12.6903 12.7627 12.7627 13.0665 13.0665 13.1118 13.1118 13.1953 13.1953 13.5242 13.5242 13.6248 13.6248 13.6472 13.6472 14.1228 14.1228 14.1989 14.1989 14.2377 14.2377 14.2437 14.2437 14.3217 14.3217 14.5315 14.5315 14.7100 14.7100 14.7880 14.7880 14.9579 14.9579 15.0035 15.0035 15.0181 15.0181 15.0820 15.0820 15.1462 15.1462 15.1898 15.1898 15.2114 15.2114 15.2422 15.2422 15.2721 15.2721 15.5329 15.5329 15.5425 15.5425 15.6176 15.6176 15.7704 15.7704 15.9029 15.9029 16.0280 16.0280 16.2704 16.2704 16.5950 16.5950 16.8600 16.8600 16.9608 16.9608 17.0514 17.0514 17.0904 17.0904 17.1810 17.1810 17.2266 17.2266 17.2876 17.2876 17.4517 17.4517 17.5429 17.5429 17.5588 17.5588 17.6037 17.6037 17.7305 17.7305 17.8646 17.8646 17.9269 17.9269 18.1664 18.1664 18.2206 18.2206 18.3583 18.3583 18.4361 18.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2030 ( 13069 PWs) bands (ev): -62.0717 -62.0717 -62.0648 -62.0648 -61.9987 -61.9987 -61.9917 -61.9917 -61.9629 -61.9629 -61.9621 -61.9621 -61.9393 -61.9393 -61.9253 -61.9253 -40.2094 -40.2094 -40.2023 -40.2023 -40.1784 -40.1784 -40.1710 -40.1710 -31.8950 -31.8950 -31.8884 -31.8884 -31.8366 -31.8366 -31.8204 -31.8204 -31.7513 -31.7513 -31.7429 -31.7429 -31.6553 -31.6553 -31.6239 -31.6239 -30.7742 -30.7742 -30.7565 -30.7565 -30.6806 -30.6806 -30.6668 -30.6668 -30.6343 -30.6343 -30.6026 -30.6026 -30.5855 -30.5855 -30.5640 -30.5640 -30.4752 -30.4752 -30.4572 -30.4572 -30.4421 -30.4421 -30.4137 -30.4137 -30.4011 -30.4011 -30.3785 -30.3785 -30.3414 -30.3414 -30.3161 -30.3161 -16.9118 -16.9118 -16.8984 -16.8984 -16.8462 -16.8462 -16.8280 -16.8280 -16.2948 -16.2948 -16.2839 -16.2839 -16.2503 -16.2503 -16.2252 -16.2252 -16.1741 -16.1741 -16.1523 -16.1523 -16.1240 -16.1240 -16.1159 -16.1159 10.7350 10.7350 11.4569 11.4569 12.6714 12.6714 12.8328 12.8328 13.2388 13.2388 13.2550 13.2550 13.3232 13.3232 13.4361 13.4361 13.7372 13.7372 13.7666 13.7666 13.9351 13.9351 14.0087 14.0087 14.3258 14.3258 14.3912 14.3912 14.4103 14.4103 14.5091 14.5091 14.6383 14.6383 14.6966 14.6966 14.8845 14.8845 14.8956 14.8956 14.9441 14.9441 15.0587 15.0587 15.1754 15.1754 15.2576 15.2576 15.2681 15.2681 15.3269 15.3269 15.4386 15.4386 15.5661 15.5661 15.6469 15.6469 15.7667 15.7667 15.8264 15.8264 15.9270 15.9270 16.0837 16.0837 16.3939 16.3939 16.5536 16.5536 16.6443 16.6443 16.7511 16.7511 16.8491 16.8491 16.9041 16.9041 16.9501 16.9501 17.2951 17.2951 17.3414 17.3414 17.4786 17.4786 17.5249 17.5249 17.6560 17.6560 17.7081 17.7081 17.8574 17.8574 17.8791 17.8791 17.9376 17.9376 18.1053 18.1053 18.1258 18.1258 18.3569 18.3569 18.4318 18.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5336 0.5336 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 13052 PWs) bands (ev): -62.0610 -62.0610 -62.0508 -62.0508 -62.0192 -62.0192 -61.9947 -61.9947 -61.9617 -61.9617 -61.9608 -61.9608 -61.9496 -61.9496 -61.9138 -61.9138 -40.2066 -40.2066 -40.1908 -40.1908 -40.1900 -40.1900 -40.1740 -40.1740 -31.8860 -31.8860 -31.8672 -31.8672 -31.8487 -31.8487 -31.7828 -31.7828 -31.7357 -31.7357 -31.7306 -31.7306 -31.6950 -31.6950 -31.6335 -31.6335 -30.7860 -30.7860 -30.7399 -30.7399 -30.6897 -30.6897 -30.6519 -30.6519 -30.6245 -30.6245 -30.5645 -30.5645 -30.5386 -30.5386 -30.5341 -30.5341 -30.5216 -30.5216 -30.4938 -30.4938 -30.4779 -30.4779 -30.4652 -30.4652 -30.3893 -30.3893 -30.3821 -30.3821 -30.3664 -30.3664 -30.3040 -30.3040 -16.9060 -16.9060 -16.8753 -16.8753 -16.8726 -16.8726 -16.8366 -16.8366 -16.3011 -16.3011 -16.2654 -16.2654 -16.2573 -16.2573 -16.2129 -16.2129 -16.1880 -16.1880 -16.1448 -16.1448 -16.1352 -16.1352 -16.1107 -16.1107 11.3666 11.3666 11.8247 11.8247 12.7627 12.7627 12.8872 12.8872 13.0673 13.0673 13.1644 13.1644 13.4047 13.4047 13.4240 13.4240 13.7471 13.7471 13.8372 13.8372 14.1538 14.1538 14.1924 14.1924 14.4088 14.4088 14.5153 14.5153 14.5535 14.5535 14.5937 14.5937 14.6760 14.6760 14.8422 14.8422 14.8640 14.8640 15.0396 15.0396 15.0647 15.0647 15.1108 15.1108 15.1176 15.1176 15.1331 15.1331 15.1404 15.1404 15.1410 15.1410 15.2183 15.2183 15.2497 15.2497 15.2819 15.2819 15.3616 15.3616 15.4665 15.4665 15.4996 15.4996 15.5174 15.5174 15.8996 15.8996 16.6623 16.6623 16.9519 16.9519 17.0649 17.0649 17.0986 17.0986 17.1947 17.1947 17.2448 17.2448 17.3204 17.3204 17.3407 17.3407 17.3418 17.3418 17.3583 17.3583 17.4121 17.4121 17.6005 17.6005 17.7264 17.7264 17.8670 17.8670 18.0591 18.0591 18.1003 18.1003 18.2038 18.2038 18.2444 18.2444 18.3851 18.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2030 ( 13104 PWs) bands (ev): -62.0590 -62.0590 -62.0541 -62.0541 -62.0180 -62.0180 -62.0051 -62.0051 -61.9636 -61.9636 -61.9635 -61.9635 -61.9398 -61.9398 -61.9238 -61.9238 -40.2045 -40.2045 -40.1986 -40.1986 -40.1821 -40.1821 -40.1762 -40.1762 -31.8820 -31.8820 -31.8732 -31.8732 -31.8360 -31.8360 -31.8067 -31.8067 -31.7306 -31.7306 -31.7272 -31.7272 -31.6775 -31.6775 -31.6467 -31.6467 -30.7757 -30.7757 -30.7534 -30.7534 -30.6755 -30.6755 -30.6533 -30.6533 -30.6218 -30.6218 -30.5840 -30.5840 -30.5569 -30.5569 -30.5419 -30.5419 -30.5068 -30.5068 -30.5033 -30.5033 -30.4631 -30.4631 -30.4249 -30.4249 -30.4216 -30.4216 -30.3842 -30.3842 -30.3472 -30.3472 -30.3165 -30.3165 -16.9017 -16.9017 -16.8902 -16.8902 -16.8562 -16.8562 -16.8420 -16.8420 -16.2965 -16.2965 -16.2824 -16.2824 -16.2394 -16.2394 -16.2195 -16.2195 -16.1801 -16.1801 -16.1596 -16.1596 -16.1241 -16.1241 -16.1141 -16.1141 11.5769 11.5769 11.9439 11.9439 12.2751 12.2751 12.5489 12.5489 13.1613 13.1613 13.2951 13.2951 13.4576 13.4576 13.4998 13.4998 13.8805 13.8805 13.8867 13.8867 14.0686 14.0686 14.2193 14.2193 14.3657 14.3657 14.5424 14.5424 14.5686 14.5686 14.6571 14.6571 14.6937 14.6937 14.7101 14.7101 14.7253 14.7253 14.7824 14.7824 15.0472 15.0472 15.0851 15.0851 15.0908 15.0908 15.0948 15.0948 15.1544 15.1544 15.1655 15.1655 15.2329 15.2329 15.2538 15.2538 15.3461 15.3461 15.4282 15.4282 15.5331 15.5331 15.5431 15.5431 15.9839 15.9839 16.1974 16.1974 16.5925 16.5925 16.6351 16.6351 16.8115 16.8115 16.9075 16.9075 16.9570 16.9570 17.0093 17.0093 17.3000 17.3000 17.3434 17.3434 17.4731 17.4731 17.5300 17.5300 17.5691 17.5691 17.6778 17.6778 17.7682 17.7682 17.8134 17.8134 17.9106 17.9106 18.1177 18.1177 18.2565 18.2565 18.3232 18.3232 18.3982 18.3982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 13105 PWs) bands (ev): -62.0834 -62.0834 -62.0645 -62.0645 -61.9966 -61.9966 -61.9795 -61.9795 -61.9657 -61.9657 -61.9638 -61.9638 -61.9514 -61.9514 -61.9220 -61.9220 -40.2141 -40.2141 -40.1978 -40.1978 -40.1830 -40.1830 -40.1661 -40.1661 -31.9042 -31.9042 -31.8927 -31.8927 -31.8436 -31.8436 -31.8225 -31.8225 -31.7631 -31.7631 -31.7312 -31.7312 -31.6704 -31.6704 -31.6032 -31.6032 -30.7816 -30.7816 -30.7514 -30.7514 -30.6861 -30.6861 -30.6720 -30.6720 -30.6562 -30.6562 -30.6257 -30.6257 -30.5453 -30.5453 -30.5246 -30.5246 -30.5013 -30.5013 -30.4839 -30.4839 -30.4320 -30.4320 -30.4132 -30.4132 -30.3778 -30.3778 -30.3663 -30.3663 -30.3420 -30.3420 -30.3115 -30.3115 -16.9209 -16.9209 -16.8905 -16.8905 -16.8561 -16.8561 -16.8143 -16.8143 -16.2988 -16.2988 -16.2737 -16.2737 -16.2694 -16.2694 -16.2051 -16.2051 -16.1924 -16.1924 -16.1418 -16.1418 -16.1287 -16.1287 -16.1128 -16.1128 10.2213 10.2213 12.0189 12.0189 12.6241 12.6241 12.7721 12.7721 13.1052 13.1052 13.1237 13.1237 13.2146 13.2146 13.4297 13.4297 13.5091 13.5091 13.6691 13.6691 14.0334 14.0334 14.0706 14.0706 14.2105 14.2105 14.2230 14.2230 14.2905 14.2905 14.5708 14.5708 14.5814 14.5814 14.8320 14.8320 14.8991 14.8991 15.0150 15.0150 15.0554 15.0554 15.1194 15.1194 15.1728 15.1728 15.1836 15.1836 15.2385 15.2385 15.3242 15.3242 15.3821 15.3821 15.5508 15.5508 15.6654 15.6654 15.8109 15.8109 15.9406 15.9406 16.1347 16.1347 16.2714 16.2714 16.3289 16.3289 16.6631 16.6631 16.7123 16.7123 16.9161 16.9161 16.9345 16.9345 17.0484 17.0484 17.1041 17.1041 17.1287 17.1287 17.2634 17.2634 17.4649 17.4649 17.6352 17.6352 17.6850 17.6850 17.7103 17.7103 17.7340 17.7340 17.8938 17.8938 18.1347 18.1347 18.1616 18.1616 18.3010 18.3010 18.3265 18.3265 18.3782 18.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9518 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2030 ( 13079 PWs) bands (ev): -62.0785 -62.0785 -62.0690 -62.0690 -61.9940 -61.9940 -61.9855 -61.9855 -61.9638 -61.9638 -61.9625 -61.9625 -61.9401 -61.9401 -61.9256 -61.9256 -40.2113 -40.2113 -40.2039 -40.2039 -40.1767 -40.1767 -40.1691 -40.1691 -31.9015 -31.9015 -31.8957 -31.8957 -31.8376 -31.8376 -31.8267 -31.8267 -31.7598 -31.7598 -31.7461 -31.7461 -31.6474 -31.6474 -31.6161 -31.6161 -30.7756 -30.7756 -30.7567 -30.7567 -30.6845 -30.6845 -30.6723 -30.6723 -30.6394 -30.6394 -30.6150 -30.6150 -30.5845 -30.5845 -30.5690 -30.5690 -30.4684 -30.4684 -30.4492 -30.4492 -30.4308 -30.4308 -30.4075 -30.4075 -30.3895 -30.3895 -30.3694 -30.3694 -30.3378 -30.3378 -30.3205 -30.3205 -16.9157 -16.9157 -16.9020 -16.9020 -16.8417 -16.8417 -16.8222 -16.8222 -16.2990 -16.2990 -16.2764 -16.2764 -16.2594 -16.2594 -16.2261 -16.2261 -16.1730 -16.1730 -16.1450 -16.1450 -16.1312 -16.1312 -16.1127 -16.1127 10.4982 10.4982 11.2536 11.2536 12.7690 12.7690 12.8353 12.8353 13.1583 13.1583 13.2309 13.2309 13.2912 13.2912 13.5154 13.5154 13.6957 13.6957 13.7007 13.7007 13.8822 13.8822 13.9593 13.9593 14.2110 14.2110 14.3044 14.3044 14.3383 14.3383 14.5744 14.5744 14.5990 14.5990 14.6749 14.6749 14.8141 14.8141 14.8560 14.8560 15.0303 15.0303 15.1596 15.1596 15.2792 15.2792 15.2880 15.2880 15.3680 15.3680 15.4362 15.4362 15.5933 15.5933 15.6419 15.6419 15.6830 15.6830 15.7669 15.7669 16.0457 16.0457 16.0622 16.0622 16.1970 16.1970 16.3862 16.3862 16.5756 16.5756 16.6858 16.6858 16.7385 16.7385 16.8040 16.8040 16.9065 16.9065 16.9339 16.9339 17.1473 17.1473 17.3077 17.3077 17.4393 17.4393 17.6343 17.6343 17.6705 17.6705 17.7691 17.7691 17.8026 17.8026 17.8598 17.8598 18.0342 18.0342 18.2581 18.2581 18.2945 18.2945 18.3642 18.3642 18.4601 18.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.7429 0.7429 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 13120 PWs) bands (ev): -62.0620 -62.0620 -62.0533 -62.0533 -62.0224 -62.0224 -61.9957 -61.9957 -61.9647 -61.9647 -61.9638 -61.9638 -61.9525 -61.9525 -61.9168 -61.9168 -40.2065 -40.2065 -40.1909 -40.1909 -40.1899 -40.1899 -40.1740 -40.1740 -31.8804 -31.8804 -31.8694 -31.8694 -31.8479 -31.8479 -31.7897 -31.7897 -31.7335 -31.7335 -31.7292 -31.7292 -31.6983 -31.6983 -31.6316 -31.6316 -30.7883 -30.7883 -30.7419 -30.7419 -30.6820 -30.6820 -30.6601 -30.6601 -30.6187 -30.6187 -30.5812 -30.5812 -30.5484 -30.5484 -30.5249 -30.5249 -30.5096 -30.5096 -30.4947 -30.4947 -30.4705 -30.4705 -30.4514 -30.4514 -30.4097 -30.4097 -30.3743 -30.3743 -30.3609 -30.3609 -30.3139 -30.3139 -16.9062 -16.9062 -16.8783 -16.8783 -16.8699 -16.8699 -16.8361 -16.8361 -16.3053 -16.3053 -16.2604 -16.2604 -16.2576 -16.2576 -16.2083 -16.2083 -16.1919 -16.1919 -16.1470 -16.1470 -16.1376 -16.1376 -16.1072 -16.1072 11.1480 11.1480 12.2973 12.2973 12.7105 12.7105 13.0450 13.0450 13.0486 13.0486 13.1573 13.1573 13.1974 13.1974 13.3588 13.3588 13.5696 13.5696 13.7939 13.7939 14.2064 14.2064 14.2509 14.2509 14.4111 14.4111 14.4628 14.4628 14.4729 14.4729 14.5534 14.5534 14.5943 14.5943 14.6545 14.6545 14.9240 14.9240 14.9295 14.9295 14.9637 14.9637 15.0608 15.0608 15.0942 15.0942 15.1418 15.1418 15.2004 15.2004 15.2114 15.2114 15.2553 15.2553 15.3258 15.3258 15.3522 15.3522 15.4617 15.4617 15.5859 15.5859 15.6079 15.6079 15.7588 15.7588 15.9317 15.9317 16.5681 16.5681 16.7341 16.7341 16.8122 16.8122 16.9247 16.9247 17.0113 17.0113 17.1655 17.1655 17.2817 17.2817 17.4166 17.4166 17.4891 17.4891 17.5293 17.5293 17.5611 17.5611 17.6790 17.6790 17.8100 17.8100 17.9270 17.9270 18.1248 18.1248 18.1854 18.1854 18.2252 18.2252 18.3243 18.3243 18.3928 18.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7990 0.7990 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2030 ( 13106 PWs) bands (ev): -62.0583 -62.0583 -62.0538 -62.0538 -62.0176 -62.0176 -62.0047 -62.0047 -61.9648 -61.9648 -61.9639 -61.9639 -61.9403 -61.9403 -61.9242 -61.9242 -40.2044 -40.2044 -40.1986 -40.1986 -40.1822 -40.1822 -40.1762 -40.1762 -31.8782 -31.8782 -31.8717 -31.8717 -31.8375 -31.8375 -31.8095 -31.8095 -31.7329 -31.7329 -31.7285 -31.7285 -31.6769 -31.6769 -31.6449 -31.6449 -30.7818 -30.7818 -30.7472 -30.7472 -30.6815 -30.6815 -30.6477 -30.6477 -30.6213 -30.6213 -30.5898 -30.5898 -30.5661 -30.5661 -30.5423 -30.5423 -30.5059 -30.5059 -30.4825 -30.4825 -30.4592 -30.4592 -30.4340 -30.4340 -30.4135 -30.4135 -30.3790 -30.3790 -30.3524 -30.3524 -30.3255 -30.3255 -16.9022 -16.9022 -16.8905 -16.8905 -16.8562 -16.8562 -16.8414 -16.8414 -16.3052 -16.3052 -16.2683 -16.2683 -16.2487 -16.2487 -16.2109 -16.2109 -16.1871 -16.1871 -16.1519 -16.1519 -16.1369 -16.1369 -16.1067 -16.1067 11.3821 11.3821 11.9934 11.9934 12.5113 12.5113 12.8185 12.8185 13.1555 13.1555 13.2086 13.2086 13.3839 13.3839 13.3907 13.3907 13.7970 13.7970 13.8748 13.8748 14.0901 14.0901 14.1461 14.1461 14.4408 14.4408 14.4731 14.4731 14.5347 14.5347 14.5728 14.5728 14.6309 14.6309 14.6868 14.6868 14.7253 14.7253 14.8092 14.8092 14.8879 14.8879 14.9483 14.9483 15.0520 15.0520 15.0739 15.0739 15.1833 15.1833 15.2321 15.2321 15.2976 15.2976 15.3277 15.3277 15.4687 15.4687 15.5667 15.5667 15.7040 15.7040 15.7706 15.7706 16.0301 16.0301 16.1542 16.1542 16.4958 16.4958 16.5343 16.5343 16.5982 16.5982 16.7833 16.7833 16.9848 16.9848 17.0419 17.0419 17.1338 17.1338 17.2800 17.2800 17.5983 17.5983 17.6639 17.6639 17.6971 17.6971 17.7317 17.7317 17.7837 17.7837 18.0137 18.0137 18.0317 18.0317 18.1274 18.1274 18.2313 18.2313 18.3338 18.3338 18.3468 18.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0966 0.0966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 13101 PWs) bands (ev): -62.0437 -62.0437 -62.0437 -62.0437 -62.0407 -62.0407 -62.0034 -62.0034 -61.9631 -61.9631 -61.9631 -61.9631 -61.9503 -61.9503 -61.9171 -61.9171 -40.1988 -40.1988 -40.1988 -40.1988 -40.1820 -40.1820 -40.1820 -40.1820 -31.8687 -31.8687 -31.8580 -31.8580 -31.8537 -31.8537 -31.7741 -31.7741 -31.7345 -31.7345 -31.7164 -31.7164 -31.7103 -31.7103 -31.6472 -31.6472 -30.7934 -30.7934 -30.7327 -30.7327 -30.6981 -30.6981 -30.6304 -30.6304 -30.6122 -30.6122 -30.5686 -30.5686 -30.5441 -30.5441 -30.5271 -30.5271 -30.5117 -30.5117 -30.4979 -30.4979 -30.4847 -30.4847 -30.4439 -30.4439 -30.4435 -30.4435 -30.3776 -30.3776 -30.3605 -30.3605 -30.3233 -30.3233 -16.8944 -16.8944 -16.8878 -16.8878 -16.8609 -16.8609 -16.8503 -16.8503 -16.3099 -16.3099 -16.2583 -16.2583 -16.2468 -16.2468 -16.2053 -16.2053 -16.1965 -16.1965 -16.1516 -16.1516 -16.1411 -16.1411 -16.1033 -16.1033 11.8207 11.8207 12.3774 12.3774 12.3787 12.3787 13.1699 13.1699 13.2068 13.2068 13.2412 13.2412 13.2464 13.2464 13.3097 13.3097 13.3168 13.3168 13.7563 13.7563 14.3884 14.3884 14.3930 14.3930 14.4139 14.4139 14.4258 14.4258 14.5512 14.5512 14.5622 14.5622 14.6203 14.6203 14.6750 14.6750 14.6860 14.6860 14.7352 14.7352 14.8426 14.8426 14.9797 14.9797 15.0087 15.0087 15.0230 15.0230 15.1939 15.1939 15.2556 15.2556 15.2831 15.2831 15.2913 15.2913 15.2956 15.2956 15.6168 15.6168 15.6268 15.6268 15.6831 15.6831 15.7269 15.7269 15.9183 15.9183 16.5700 16.5700 16.5903 16.5903 16.6443 16.6443 16.6665 16.6665 16.6734 16.6734 16.9939 16.9939 17.5621 17.5621 17.5716 17.5716 17.6305 17.6305 17.6552 17.6552 17.7577 17.7577 17.7778 17.7778 17.8943 17.8943 17.9500 17.9500 18.0310 18.0310 18.0588 18.0588 18.3308 18.3308 18.4805 18.4805 18.4819 18.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9983 0.9983 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2030 ( 13137 PWs) bands (ev): -62.0455 -62.0455 -62.0455 -62.0455 -62.0346 -62.0346 -62.0145 -62.0145 -61.9657 -61.9657 -61.9657 -61.9657 -61.9415 -61.9415 -61.9240 -61.9240 -40.1988 -40.1988 -40.1988 -40.1988 -40.1819 -40.1819 -40.1819 -40.1819 -31.8687 -31.8687 -31.8591 -31.8591 -31.8414 -31.8414 -31.8054 -31.8054 -31.7172 -31.7172 -31.7105 -31.7105 -31.6993 -31.6993 -31.6618 -31.6618 -30.7881 -30.7881 -30.7376 -30.7376 -30.6920 -30.6920 -30.6264 -30.6264 -30.6213 -30.6213 -30.5723 -30.5723 -30.5496 -30.5496 -30.5441 -30.5441 -30.5003 -30.5003 -30.4979 -30.4979 -30.4838 -30.4838 -30.4500 -30.4500 -30.4135 -30.4135 -30.3752 -30.3752 -30.3629 -30.3629 -30.3350 -30.3350 -16.8944 -16.8944 -16.8871 -16.8871 -16.8607 -16.8607 -16.8509 -16.8509 -16.3108 -16.3108 -16.2592 -16.2592 -16.2464 -16.2464 -16.2004 -16.2004 -16.1965 -16.1965 -16.1520 -16.1520 -16.1459 -16.1459 -16.1019 -16.1019 12.0021 12.0021 12.5005 12.5005 12.5210 12.5210 12.5224 12.5224 12.9530 12.9530 12.9540 12.9540 13.4295 13.4295 13.4314 13.4314 13.8787 13.8787 13.9042 13.9042 14.3405 14.3405 14.3408 14.3408 14.3524 14.3524 14.4505 14.4505 14.4854 14.4854 14.4872 14.4872 14.5525 14.5525 14.5602 14.5602 14.7108 14.7108 14.7135 14.7135 14.8415 14.8415 14.8480 14.8480 14.8521 14.8521 14.8772 14.8772 15.1332 15.1332 15.1388 15.1388 15.3565 15.3565 15.4814 15.4814 15.4974 15.4974 15.5534 15.5534 15.7963 15.7963 15.7969 15.7969 16.0103 16.0103 16.2306 16.2306 16.3425 16.3425 16.3440 16.3440 16.4072 16.4072 16.7223 16.7223 16.8790 16.8790 16.9279 16.9279 17.2412 17.2412 17.2546 17.2546 17.7198 17.7198 17.7337 17.7337 17.8737 17.8737 17.8794 17.8794 17.8884 17.8884 17.9407 17.9407 18.0385 18.0385 18.0658 18.0658 18.2928 18.2928 18.3580 18.3580 18.3668 18.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9049 0.9049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.7529 ev ! total energy = -2100.58390412 Ry Harris-Foulkes estimate = -2100.58390413 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -889.21569061 Ry hartree contribution = 521.07938256 Ry xc contribution = -238.49250442 Ry ewald contribution = -1493.95412606 Ry smearing contrib. (-TS) = -0.00096558 Ry convergence has been achieved in 17 iterations Writing output data file TiMn2.save init_run : 9.64s CPU 5.57s WALL ( 1 calls) electrons : 438.10s CPU 318.34s WALL ( 1 calls) Called by init_run: wfcinit : 9.19s CPU 5.29s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 378.33s CPU 287.14s WALL ( 17 calls) sum_band : 58.94s CPU 30.74s WALL ( 17 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 18 calls) v_h : 0.15s CPU 0.08s WALL ( 18 calls) v_xc : 0.30s CPU 0.16s WALL ( 18 calls) mix_rho : 0.22s CPU 0.11s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.38s WALL ( 490 calls) cegterg : 366.76s CPU 281.15s WALL ( 238 calls) Called by sum_band: Called by *egterg: h_psi : 245.92s CPU 161.48s WALL ( 1374 calls) g_psi : 0.18s CPU 0.20s WALL ( 1122 calls) cdiaghg : 91.42s CPU 90.28s WALL ( 1360 calls) cegterg:over : 12.86s CPU 12.79s WALL ( 1122 calls) cegterg:upda : 10.72s CPU 9.71s WALL ( 1122 calls) cegterg:last : 3.96s CPU 3.93s WALL ( 259 calls) cdiaghg:chol : 4.72s CPU 4.69s WALL ( 1360 calls) cdiaghg:inve : 3.65s CPU 3.65s WALL ( 1360 calls) cdiaghg:para : 7.40s CPU 7.56s WALL ( 2720 calls) Called by h_psi: h_psi:vloc : 205.98s CPU 130.53s WALL ( 1374 calls) h_psi:vnl : 39.44s CPU 30.60s WALL ( 1374 calls) add_vuspsi : 21.16s CPU 16.47s WALL ( 1374 calls) General routines calbec : 18.28s CPU 14.13s WALL ( 1374 calls) fft : 0.47s CPU 0.24s WALL ( 302 calls) fftw : 253.91s CPU 154.28s WALL ( 620780 calls) Parallel routines fft_scatter : 130.62s CPU 88.26s WALL ( 621082 calls) PWSCF : 7m35.88s CPU 5m43.20s WALL This run was terminated on: 17:18:33 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=