Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:57: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 25 7 3110 1815 259 Max 37 26 8 3127 1842 269 Sum 2637 1861 509 224419 131551 19131 bravais-lattice index = 14 lattice parameter (alat) = 8.5412 a.u. unit-cell volume = 1361.3571 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 8.541184 celldm(2)= 1.000000 celldm(3)= 2.184831 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 2.184831 ) 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 0.457701 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) Bi 15.00 208.98040 Bi( 1.00) Mn 15.00 54.93800 Mn( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1525671), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1525671), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1525671), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1525671), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1525671), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1525671), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1525671), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1525671), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1525671), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1525671), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 224419 G-vectors FFT dimensions: ( 60, 60, 128) Smooth grid: 131551 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 486, 112) NL pseudopotentials 0.87 Mb ( 243, 234) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3112) G-vector shells 0.01 Mb ( 1485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 486, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.80 Mb ( 234, 2, 112) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 93.96317, renormalised to 94.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 81.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 20.7 secs total energy = -942.14829877 Ry Harris-Foulkes estimate = -942.95480276 Ry estimated scf accuracy < 1.04755701 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.1 total cpu time spent up to now is 33.7 secs total energy = -939.30333371 Ry Harris-Foulkes estimate = -944.30391948 Ry estimated scf accuracy < 32.33376408 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.8 total cpu time spent up to now is 47.4 secs total energy = -941.65106037 Ry Harris-Foulkes estimate = -943.32562022 Ry estimated scf accuracy < 17.78346418 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.3 total cpu time spent up to now is 59.2 secs total energy = -942.68882076 Ry Harris-Foulkes estimate = -942.72762563 Ry estimated scf accuracy < 0.13900624 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 67.9 secs total energy = -942.68852565 Ry Harris-Foulkes estimate = -942.69895682 Ry estimated scf accuracy < 0.03641575 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 2.3 total cpu time spent up to now is 77.3 secs total energy = -942.69035808 Ry Harris-Foulkes estimate = -942.69224383 Ry estimated scf accuracy < 0.00873971 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-06, avg # of iterations = 4.0 total cpu time spent up to now is 87.2 secs total energy = -942.69080388 Ry Harris-Foulkes estimate = -942.69140498 Ry estimated scf accuracy < 0.00356950 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 4.3 total cpu time spent up to now is 97.2 secs total energy = -942.69101542 Ry Harris-Foulkes estimate = -942.69108670 Ry estimated scf accuracy < 0.00084773 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-07, avg # of iterations = 2.6 total cpu time spent up to now is 105.9 secs total energy = -942.69102189 Ry Harris-Foulkes estimate = -942.69105849 Ry estimated scf accuracy < 0.00018380 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.6 total cpu time spent up to now is 115.2 secs total energy = -942.69102992 Ry Harris-Foulkes estimate = -942.69103687 Ry estimated scf accuracy < 0.00006527 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-08, avg # of iterations = 1.1 total cpu time spent up to now is 123.0 secs total energy = -942.69103102 Ry Harris-Foulkes estimate = -942.69103278 Ry estimated scf accuracy < 0.00000898 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-09, avg # of iterations = 3.1 total cpu time spent up to now is 132.8 secs total energy = -942.69103219 Ry Harris-Foulkes estimate = -942.69103223 Ry estimated scf accuracy < 0.00000019 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 145.3 secs total energy = -942.69103227 Ry Harris-Foulkes estimate = -942.69103227 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 155.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16429 PWs) bands (ev): -68.4368 -68.4368 -68.4292 -68.4292 -38.2205 -38.2205 -38.2049 -38.2049 -37.0602 -37.0602 -37.0335 -37.0335 -36.9669 -36.9669 -36.9629 -36.9629 -18.5052 -18.5052 -18.3162 -18.3162 -14.6400 -14.6400 -14.6123 -14.6123 -13.8234 -13.8234 -13.8232 -13.8232 -13.8140 -13.8140 -13.8133 -13.8133 -10.8551 -10.8551 -10.8551 -10.8551 -10.8450 -10.8450 -10.8431 -10.8431 -10.8325 -10.8325 -10.8318 -10.8318 -5.0502 -5.0502 -4.9150 -4.9150 -3.2093 -3.2093 -3.0253 -3.0253 -2.9231 -2.9231 -2.8790 -2.8790 -0.8612 -0.8612 -0.4011 -0.4011 3.4626 3.4626 3.4888 3.4888 3.5528 3.5528 3.6489 3.6489 4.0315 4.0315 4.1005 4.1005 6.0521 6.0521 7.1056 7.1056 8.0021 8.0021 8.1346 8.1346 8.2559 8.2559 8.7010 8.7010 9.0245 9.0245 9.5808 9.5808 9.6002 9.6002 9.8949 9.8949 10.0785 10.0785 10.1457 10.1457 10.2493 10.2493 10.5883 10.5883 11.4033 11.4033 11.5242 11.5242 11.9537 11.9537 12.1110 12.1110 12.4540 12.4540 13.0209 13.0209 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 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1526 ( 16417 PWs) bands (ev): -68.4353 -68.4353 -68.4300 -68.4300 -38.2205 -38.2205 -38.2049 -38.2049 -37.0602 -37.0602 -37.0335 -37.0335 -36.9669 -36.9669 -36.9629 -36.9629 -18.5052 -18.5052 -18.3162 -18.3162 -14.6400 -14.6400 -14.6123 -14.6123 -13.8234 -13.8234 -13.8232 -13.8232 -13.8141 -13.8141 -13.8132 -13.8132 -10.8552 -10.8552 -10.8550 -10.8550 -10.8450 -10.8450 -10.8431 -10.8431 -10.8325 -10.8325 -10.8318 -10.8318 -5.0492 -5.0492 -4.9165 -4.9165 -3.2093 -3.2093 -3.0129 -3.0129 -2.9370 -2.9370 -2.8791 -2.8791 -0.8468 -0.8468 -0.4095 -0.4095 3.4230 3.4230 3.4886 3.4886 3.5527 3.5527 3.6488 3.6488 4.0315 4.0315 4.1006 4.1006 6.1984 6.1984 7.0065 7.0065 7.9308 7.9308 8.1528 8.1528 8.2506 8.2506 8.7044 8.7044 9.0318 9.0318 9.5784 9.5784 9.6090 9.6090 9.9248 9.9248 10.0830 10.0830 10.1557 10.1557 10.2541 10.2541 10.5836 10.5836 11.3870 11.3870 11.7358 11.7358 12.0382 12.0382 12.1016 12.1016 12.6215 12.6215 12.8818 12.8818 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 16433 PWs) bands (ev): -68.4354 -68.4354 -68.4309 -68.4309 -38.2197 -38.2197 -38.2057 -38.2057 -37.0589 -37.0589 -37.0349 -37.0349 -36.9668 -36.9668 -36.9631 -36.9631 -18.4880 -18.4880 -18.3169 -18.3169 -14.6538 -14.6538 -14.6275 -14.6275 -13.8232 -13.8232 -13.8229 -13.8229 -13.8139 -13.8139 -13.8132 -13.8132 -10.8545 -10.8545 -10.8543 -10.8543 -10.8451 -10.8451 -10.8435 -10.8435 -10.8321 -10.8321 -10.8313 -10.8313 -5.0628 -5.0628 -4.9100 -4.9100 -3.2261 -3.2261 -3.0733 -3.0733 -2.8973 -2.8973 -2.8637 -2.8637 -0.8004 -0.8004 -0.3730 -0.3730 3.5046 3.5046 3.5192 3.5192 3.5723 3.5723 3.6640 3.6640 4.0094 4.0094 4.0879 4.0879 6.1647 6.1647 7.0166 7.0166 7.8584 7.8584 7.9665 7.9665 8.2063 8.2063 8.7636 8.7636 8.7816 8.7816 9.5658 9.5658 9.6213 9.6213 9.7767 9.7767 10.0541 10.0541 10.0984 10.0984 10.3405 10.3405 10.6599 10.6599 10.9245 10.9245 11.5788 11.5788 12.1032 12.1032 12.2135 12.2135 13.0806 13.0806 13.3044 13.3045 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1526 ( 16441 PWs) bands (ev): -68.4370 -68.4370 -68.4299 -68.4299 -38.2197 -38.2197 -38.2057 -38.2057 -37.0589 -37.0589 -37.0349 -37.0349 -36.9667 -36.9667 -36.9631 -36.9631 -18.4880 -18.4880 -18.3169 -18.3169 -14.6538 -14.6538 -14.6275 -14.6275 -13.8232 -13.8232 -13.8229 -13.8229 -13.8140 -13.8140 -13.8131 -13.8131 -10.8545 -10.8545 -10.8543 -10.8543 -10.8451 -10.8451 -10.8435 -10.8435 -10.8321 -10.8321 -10.8313 -10.8313 -5.0622 -5.0622 -4.9109 -4.9109 -3.2286 -3.2286 -3.0653 -3.0653 -2.9009 -2.9009 -2.8663 -2.8663 -0.7881 -0.7881 -0.3817 -0.3817 3.4806 3.4806 3.5166 3.5166 3.5723 3.5723 3.6640 3.6640 4.0104 4.0104 4.0920 4.0920 6.2406 6.2406 6.9398 6.9398 7.8428 7.8428 7.9644 7.9644 8.2183 8.2183 8.7621 8.7621 8.7897 8.7897 9.5610 9.5610 9.6275 9.6275 9.8289 9.8289 10.0534 10.0534 10.0988 10.0988 10.3130 10.3130 10.6601 10.6601 10.9812 10.9812 11.6394 11.6394 12.1441 12.1441 12.5403 12.5403 13.0671 13.0672 13.1831 13.1832 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 0.8842 0.8842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 16462 PWs) bands (ev): -68.4367 -68.4367 -68.4318 -68.4318 -38.2176 -38.2176 -38.2079 -38.2079 -37.0553 -37.0553 -37.0387 -37.0387 -36.9662 -36.9662 -36.9637 -36.9637 -18.4436 -18.4436 -18.3238 -18.3238 -14.6834 -14.6834 -14.6632 -14.6632 -13.8227 -13.8227 -13.8224 -13.8224 -13.8135 -13.8135 -13.8130 -13.8130 -10.8533 -10.8533 -10.8528 -10.8528 -10.8453 -10.8453 -10.8446 -10.8446 -10.8309 -10.8309 -10.8300 -10.8300 -5.0660 -5.0660 -4.9228 -4.9228 -3.2396 -3.2396 -3.0797 -3.0797 -2.9365 -2.9365 -2.8775 -2.8775 -0.6289 -0.6289 -0.3105 -0.3105 3.5870 3.5870 3.6138 3.6138 3.6338 3.6338 3.7006 3.7006 3.9250 3.9250 4.0631 4.0631 6.2859 6.2859 6.6843 6.6843 7.5037 7.5037 7.8335 7.8335 8.2576 8.2576 8.5417 8.5417 8.9491 8.9491 9.4137 9.4137 9.5930 9.5930 9.8005 9.8005 9.8483 9.8483 9.8949 9.8949 10.4554 10.4554 10.6281 10.6281 10.7828 10.7828 11.3392 11.3392 12.3189 12.3189 12.5638 12.5638 12.9959 12.9959 13.2290 13.2290 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 0.9840 0.9840 0.6475 0.6475 0.0563 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1526 ( 16456 PWs) bands (ev): -68.4357 -68.4357 -68.4325 -68.4325 -38.2176 -38.2176 -38.2078 -38.2078 -37.0553 -37.0553 -37.0387 -37.0387 -36.9662 -36.9662 -36.9637 -36.9637 -18.4436 -18.4436 -18.3238 -18.3238 -14.6834 -14.6834 -14.6632 -14.6632 -13.8227 -13.8227 -13.8224 -13.8224 -13.8136 -13.8136 -13.8129 -13.8129 -10.8533 -10.8533 -10.8528 -10.8528 -10.8453 -10.8453 -10.8446 -10.8446 -10.8309 -10.8309 -10.8300 -10.8300 -5.0659 -5.0659 -4.9232 -4.9232 -3.2428 -3.2428 -3.0740 -3.0740 -2.9374 -2.9374 -2.8788 -2.8788 -0.6198 -0.6198 -0.3188 -0.3188 3.5874 3.5874 3.6122 3.6122 3.6342 3.6342 3.7006 3.7006 3.9252 3.9252 4.0637 4.0637 6.2511 6.2511 6.6306 6.6306 7.5644 7.5644 7.8485 7.8485 8.2593 8.2593 8.5569 8.5569 8.9497 8.9497 9.4461 9.4461 9.5803 9.5803 9.8056 9.8056 9.8484 9.8484 9.8975 9.8975 10.5141 10.5141 10.6983 10.6983 10.8098 10.8098 11.4027 11.4027 12.3729 12.3729 12.5519 12.5519 12.9741 12.9741 13.2530 13.2531 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 0.9770 0.9770 0.6454 0.6454 0.0470 0.0470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 16450 PWs) bands (ev): -68.4341 -68.4341 -68.4337 -68.4337 -38.2145 -38.2145 -38.2110 -38.2110 -37.0500 -37.0500 -37.0440 -37.0440 -36.9654 -36.9654 -36.9645 -36.9645 -18.3901 -18.3901 -18.3469 -18.3469 -14.7036 -14.7036 -14.6958 -14.6958 -13.8222 -13.8222 -13.8221 -13.8221 -13.8131 -13.8131 -13.8129 -13.8129 -10.8523 -10.8523 -10.8520 -10.8520 -10.8454 -10.8454 -10.8453 -10.8453 -10.8295 -10.8295 -10.8291 -10.8291 -5.0305 -5.0305 -4.9706 -4.9706 -3.1802 -3.1802 -3.0692 -3.0692 -3.0091 -3.0091 -2.9493 -2.9493 -0.4200 -0.4200 -0.2986 -0.2986 3.6625 3.6625 3.6772 3.6772 3.7284 3.7284 3.7706 3.7706 3.8381 3.8381 3.9673 3.9673 6.2061 6.2061 6.3131 6.3131 7.6104 7.6104 7.7759 7.7759 8.3497 8.3497 8.4242 8.4242 9.2236 9.2236 9.4124 9.4124 9.5065 9.5065 9.5801 9.5801 9.6843 9.6843 9.7010 9.7010 10.4649 10.4649 10.5922 10.5922 10.9302 10.9302 11.1123 11.1123 12.1848 12.1848 12.5210 12.5210 12.7931 12.7931 12.8542 12.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1526 ( 16470 PWs) bands (ev): -68.4353 -68.4353 -68.4339 -68.4339 -38.2145 -38.2145 -38.2110 -38.2110 -37.0500 -37.0500 -37.0441 -37.0441 -36.9654 -36.9654 -36.9645 -36.9645 -18.3901 -18.3901 -18.3469 -18.3469 -14.7036 -14.7036 -14.6958 -14.6958 -13.8222 -13.8222 -13.8221 -13.8221 -13.8131 -13.8131 -13.8129 -13.8129 -10.8523 -10.8523 -10.8520 -10.8520 -10.8454 -10.8454 -10.8453 -10.8453 -10.8295 -10.8295 -10.8291 -10.8291 -5.0305 -5.0305 -4.9707 -4.9707 -3.1823 -3.1823 -3.0682 -3.0682 -3.0087 -3.0087 -2.9485 -2.9485 -0.4150 -0.4150 -0.3016 -0.3016 3.6627 3.6627 3.6771 3.6771 3.7282 3.7282 3.7727 3.7727 3.8396 3.8396 3.9603 3.9603 6.1763 6.1763 6.2780 6.2780 7.6419 7.6419 7.7982 7.7982 8.3557 8.3557 8.4346 8.4346 9.2216 9.2216 9.4214 9.4214 9.5052 9.5052 9.5763 9.5763 9.6789 9.6789 9.6967 9.6967 10.5306 10.5306 10.6507 10.6507 10.9451 10.9451 11.1500 11.1500 12.2804 12.2804 12.6854 12.6854 12.8011 12.8011 12.9137 12.9137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 16431 PWs) bands (ev): -68.4363 -68.4363 -68.4302 -68.4302 -38.2190 -38.2190 -38.2064 -38.2064 -37.0577 -37.0577 -37.0362 -37.0362 -36.9666 -36.9666 -36.9632 -36.9632 -18.4716 -18.4716 -18.3166 -18.3166 -14.6676 -14.6676 -14.6427 -14.6427 -13.8229 -13.8229 -13.8227 -13.8227 -13.8138 -13.8138 -13.8131 -13.8131 -10.8541 -10.8541 -10.8535 -10.8535 -10.8451 -10.8451 -10.8439 -10.8439 -10.8317 -10.8317 -10.8308 -10.8308 -5.0742 -5.0742 -4.9050 -4.9050 -3.2464 -3.2464 -3.0811 -3.0811 -2.9209 -2.9209 -2.8311 -2.8311 -0.7452 -0.7452 -0.3474 -0.3474 3.5229 3.5229 3.5461 3.5461 3.6037 3.6037 3.6871 3.6871 3.9526 3.9526 4.1164 4.1164 6.2402 6.2402 6.9613 6.9613 7.7395 7.7395 7.8908 7.8908 8.1471 8.1471 8.6063 8.6063 8.8093 8.8093 9.4784 9.4784 9.5873 9.5873 9.7100 9.7100 9.9640 9.9640 10.0339 10.0339 10.4514 10.4514 10.6855 10.6855 10.9145 10.9145 11.1033 11.1033 12.3435 12.3435 12.5401 12.5401 12.9800 12.9800 13.5168 13.5170 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 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 k = 0.1429 0.1429 0.1526 ( 16419 PWs) bands (ev): -68.4364 -68.4364 -68.4294 -68.4294 -38.2190 -38.2190 -38.2064 -38.2064 -37.0577 -37.0577 -37.0361 -37.0361 -36.9665 -36.9665 -36.9632 -36.9632 -18.4716 -18.4716 -18.3166 -18.3166 -14.6676 -14.6676 -14.6427 -14.6427 -13.8229 -13.8229 -13.8227 -13.8227 -13.8139 -13.8139 -13.8130 -13.8130 -10.8541 -10.8541 -10.8535 -10.8535 -10.8451 -10.8451 -10.8439 -10.8439 -10.8317 -10.8317 -10.8308 -10.8308 -5.0739 -5.0739 -4.9056 -4.9056 -3.2494 -3.2494 -3.0739 -3.0739 -2.9232 -2.9232 -2.8332 -2.8332 -0.7324 -0.7324 -0.3585 -0.3585 3.5121 3.5121 3.5450 3.5450 3.6004 3.6004 3.6857 3.6857 3.9591 3.9591 4.1166 4.1166 6.2640 6.2640 6.9159 6.9159 7.7529 7.7529 7.8653 7.8653 8.1553 8.1553 8.6238 8.6238 8.8087 8.8087 9.5345 9.5345 9.5910 9.5910 9.7215 9.7215 9.9647 9.9647 10.0366 10.0366 10.4279 10.4279 10.6842 10.6842 10.8630 10.8630 11.2781 11.2781 12.5363 12.5363 12.7284 12.7284 13.0058 13.0058 13.2461 13.2461 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 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 k = 0.1429 0.2857-0.0000 ( 16441 PWs) bands (ev): -68.4364 -68.4364 -68.4309 -68.4309 -38.2171 -38.2171 -38.2084 -38.2084 -37.0545 -37.0545 -37.0396 -37.0396 -36.9660 -36.9660 -36.9637 -36.9637 -18.4294 -18.4294 -18.3209 -18.3209 -14.6975 -14.6975 -14.6784 -14.6784 -13.8223 -13.8223 -13.8221 -13.8221 -13.8136 -13.8136 -13.8129 -13.8129 -10.8531 -10.8531 -10.8523 -10.8523 -10.8451 -10.8451 -10.8445 -10.8445 -10.8307 -10.8307 -10.8297 -10.8297 -5.0777 -5.0777 -4.9152 -4.9152 -3.2566 -3.2566 -3.0739 -3.0739 -2.9618 -2.9618 -2.8473 -2.8473 -0.5897 -0.5897 -0.2928 -0.2928 3.5528 3.5528 3.6169 3.6169 3.6865 3.6865 3.7667 3.7667 3.8505 3.8505 4.1236 4.1236 6.2776 6.2776 6.6957 6.6957 7.4798 7.4798 7.8091 7.8091 8.1699 8.1699 8.4274 8.4274 8.9510 8.9510 9.3023 9.3023 9.5291 9.5291 9.6432 9.6432 9.8622 9.8622 9.8964 9.8964 10.4112 10.4112 10.5696 10.5696 10.8097 10.8097 11.0818 11.0818 12.3754 12.3754 12.4420 12.4420 13.1485 13.1485 13.2064 13.2064 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 0.3987 0.3987 0.0510 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1526 ( 16441 PWs) bands (ev): -68.4359 -68.4359 -68.4314 -68.4314 -38.2171 -38.2171 -38.2084 -38.2084 -37.0546 -37.0546 -37.0396 -37.0396 -36.9660 -36.9660 -36.9637 -36.9637 -18.4294 -18.4294 -18.3209 -18.3209 -14.6975 -14.6975 -14.6784 -14.6784 -13.8223 -13.8223 -13.8221 -13.8221 -13.8136 -13.8136 -13.8129 -13.8129 -10.8531 -10.8531 -10.8523 -10.8523 -10.8451 -10.8451 -10.8445 -10.8445 -10.8307 -10.8307 -10.8297 -10.8297 -5.0777 -5.0777 -4.9154 -4.9154 -3.2593 -3.2593 -3.0693 -3.0693 -2.9625 -2.9625 -2.8482 -2.8482 -0.5768 -0.5768 -0.3055 -0.3055 3.5552 3.5552 3.6169 3.6169 3.6863 3.6863 3.7641 3.7641 3.8507 3.8507 4.1237 4.1237 6.2456 6.2456 6.6716 6.6716 7.4986 7.4986 7.8242 7.8242 8.1580 8.1580 8.4487 8.4487 8.9520 8.9520 9.3497 9.3497 9.5228 9.5228 9.6498 9.6498 9.8615 9.8615 9.8947 9.8947 10.4216 10.4216 10.5901 10.5901 10.8221 10.8221 11.1490 11.1490 12.3644 12.3644 12.7017 12.7017 13.1444 13.1444 13.3457 13.3458 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 0.4114 0.4114 0.0572 0.0572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 16448 PWs) bands (ev): -68.4347 -68.4347 -68.4332 -68.4332 -38.2143 -38.2143 -38.2112 -38.2112 -37.0498 -37.0498 -37.0445 -37.0445 -36.9652 -36.9652 -36.9644 -36.9644 -18.3793 -18.3793 -18.3403 -18.3403 -14.7183 -14.7183 -14.7107 -14.7107 -13.8219 -13.8219 -13.8217 -13.8217 -13.8133 -13.8133 -13.8128 -13.8128 -10.8525 -10.8525 -10.8520 -10.8520 -10.8451 -10.8451 -10.8445 -10.8445 -10.8296 -10.8296 -10.8288 -10.8288 -5.0522 -5.0522 -4.9511 -4.9511 -3.1958 -3.1958 -3.0850 -3.0850 -3.0177 -3.0177 -2.9036 -2.9036 -0.3996 -0.3996 -0.2863 -0.2863 3.5967 3.5967 3.6992 3.6992 3.7170 3.7170 3.7472 3.7472 3.9084 3.9084 4.0602 4.0602 6.1795 6.1795 6.3347 6.3347 7.5576 7.5576 7.7920 7.7920 8.2590 8.2590 8.3364 8.3364 9.1634 9.1634 9.2642 9.2642 9.4253 9.4253 9.4964 9.4964 9.7295 9.7295 9.7829 9.7829 10.2977 10.2977 10.3815 10.3815 10.8850 10.8850 11.1124 11.1124 12.2594 12.2594 12.3787 12.3787 13.0068 13.0068 13.1075 13.1075 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 0.9999 0.9999 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1526 ( 16450 PWs) bands (ev): -68.4349 -68.4349 -68.4331 -68.4331 -38.2143 -38.2143 -38.2112 -38.2112 -37.0499 -37.0499 -37.0445 -37.0445 -36.9652 -36.9652 -36.9644 -36.9644 -18.3793 -18.3793 -18.3403 -18.3403 -14.7183 -14.7183 -14.7107 -14.7107 -13.8219 -13.8219 -13.8217 -13.8217 -13.8133 -13.8133 -13.8128 -13.8128 -10.8525 -10.8525 -10.8520 -10.8520 -10.8451 -10.8451 -10.8444 -10.8444 -10.8296 -10.8296 -10.8288 -10.8288 -5.0523 -5.0523 -4.9512 -4.9512 -3.1977 -3.1977 -3.0849 -3.0849 -3.0155 -3.0155 -2.9038 -2.9038 -0.3922 -0.3922 -0.2914 -0.2914 3.5935 3.5935 3.6990 3.6990 3.7126 3.7126 3.7438 3.7438 3.9096 3.9096 4.0594 4.0594 6.1735 6.1735 6.3216 6.3216 7.5573 7.5573 7.8057 7.8057 8.2525 8.2525 8.3491 8.3491 9.1601 9.1601 9.2798 9.2798 9.4316 9.4316 9.4998 9.4998 9.7293 9.7293 9.7830 9.7830 10.3142 10.3142 10.4060 10.4060 10.8912 10.8912 11.1140 11.1140 12.4322 12.4322 12.6385 12.6385 13.0241 13.0241 13.0913 13.0914 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 0.9999 0.9999 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 16463 PWs) bands (ev): -68.4358 -68.4358 -68.4329 -68.4329 -38.2158 -38.2158 -38.2098 -38.2098 -37.0525 -37.0525 -37.0422 -37.0422 -36.9655 -36.9655 -36.9638 -36.9638 -18.3938 -18.3938 -18.3178 -18.3178 -14.7284 -14.7284 -14.7138 -14.7138 -13.8216 -13.8216 -13.8214 -13.8214 -13.8136 -13.8136 -13.8128 -13.8128 -10.8530 -10.8530 -10.8521 -10.8521 -10.8443 -10.8443 -10.8438 -10.8438 -10.8302 -10.8302 -10.8290 -10.8290 -5.0826 -5.0826 -4.9189 -4.9189 -3.2628 -3.2628 -3.0660 -3.0660 -2.9772 -2.9772 -2.8591 -2.8591 -0.4811 -0.4811 -0.2586 -0.2586 3.5188 3.5188 3.6988 3.6988 3.7174 3.7174 3.7951 3.7951 3.8836 3.8836 4.1684 4.1684 6.1957 6.1957 6.5806 6.5806 7.3518 7.3518 7.8615 7.8615 7.9965 7.9965 8.3399 8.3399 9.0053 9.0053 9.1417 9.1417 9.3769 9.3769 9.4047 9.4047 9.8123 9.8123 9.9138 9.9138 10.2647 10.2647 10.4533 10.4533 10.7183 10.7183 10.9338 10.9338 12.1958 12.1958 12.4022 12.4022 12.9792 12.9792 13.3727 13.3727 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 0.9628 0.9628 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1526 ( 16447 PWs) bands (ev): -68.4357 -68.4357 -68.4320 -68.4320 -38.2158 -38.2158 -38.2098 -38.2098 -37.0525 -37.0525 -37.0422 -37.0422 -36.9654 -36.9654 -36.9638 -36.9638 -18.3938 -18.3938 -18.3178 -18.3178 -14.7284 -14.7284 -14.7138 -14.7138 -13.8216 -13.8216 -13.8214 -13.8214 -13.8136 -13.8136 -13.8128 -13.8128 -10.8530 -10.8530 -10.8521 -10.8521 -10.8443 -10.8443 -10.8438 -10.8438 -10.8302 -10.8302 -10.8290 -10.8290 -5.0827 -5.0827 -4.9190 -4.9190 -3.2648 -3.2648 -3.0635 -3.0635 -2.9772 -2.9772 -2.8594 -2.8594 -0.4638 -0.4638 -0.2755 -0.2755 3.5164 3.5164 3.6986 3.6986 3.7171 3.7171 3.7950 3.7950 3.8816 3.8816 4.1675 4.1675 6.1928 6.1928 6.5844 6.5844 7.3330 7.3330 7.8757 7.8757 7.9643 7.9643 8.3508 8.3508 8.9947 8.9947 9.1788 9.1788 9.3912 9.3912 9.4131 9.4131 9.8162 9.8162 9.9165 9.9165 10.2586 10.2586 10.4250 10.4250 10.7220 10.7220 10.9359 10.9359 12.3939 12.3939 12.8459 12.8459 13.0926 13.0926 13.4060 13.4060 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 0.9512 0.9512 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 16467 PWs) bands (ev): -68.4346 -68.4346 -68.4345 -68.4345 -38.2139 -38.2139 -38.2117 -38.2117 -37.0494 -37.0494 -37.0457 -37.0457 -36.9648 -36.9648 -36.9642 -36.9642 -18.3537 -18.3537 -18.3263 -18.3263 -14.7509 -14.7509 -14.7449 -14.7449 -13.8211 -13.8211 -13.8209 -13.8209 -13.8134 -13.8134 -13.8128 -13.8128 -10.8530 -10.8530 -10.8526 -10.8526 -10.8434 -10.8434 -10.8430 -10.8430 -10.8294 -10.8294 -10.8284 -10.8284 -5.0626 -5.0626 -4.9455 -4.9455 -3.2139 -3.2139 -3.0934 -3.0934 -2.9844 -2.9844 -2.9037 -2.9037 -0.3478 -0.3478 -0.2628 -0.2628 3.5348 3.5348 3.6296 3.6296 3.7915 3.7915 3.8367 3.8367 4.0175 4.0175 4.1381 4.1381 6.0974 6.0974 6.2934 6.2934 7.3930 7.3930 7.7648 7.7648 8.1276 8.1276 8.2878 8.2878 9.0901 9.0901 9.1088 9.1088 9.2298 9.2298 9.2540 9.2540 9.7695 9.7695 9.8869 9.8869 10.1088 10.1088 10.1540 10.1540 10.7757 10.7757 10.8971 10.8971 12.2011 12.2011 12.3329 12.3329 13.2575 13.2575 13.5029 13.5029 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 0.9983 0.9983 0.0974 0.0974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1526 ( 16458 PWs) bands (ev): -68.4348 -68.4348 -68.4337 -68.4337 -38.2139 -38.2139 -38.2118 -38.2118 -37.0494 -37.0494 -37.0457 -37.0457 -36.9648 -36.9648 -36.9642 -36.9642 -18.3537 -18.3537 -18.3263 -18.3263 -14.7509 -14.7509 -14.7449 -14.7449 -13.8211 -13.8211 -13.8209 -13.8209 -13.8134 -13.8134 -13.8128 -13.8128 -10.8530 -10.8530 -10.8526 -10.8526 -10.8434 -10.8434 -10.8430 -10.8430 -10.8294 -10.8294 -10.8284 -10.8284 -5.0627 -5.0627 -4.9455 -4.9455 -3.2154 -3.2154 -3.0929 -3.0929 -2.9831 -2.9831 -2.9040 -2.9040 -0.3376 -0.3376 -0.2701 -0.2701 3.5257 3.5257 3.6206 3.6206 3.7918 3.7918 3.8374 3.8374 4.0171 4.0171 4.1376 4.1376 6.1201 6.1201 6.3022 6.3022 7.3852 7.3852 7.7515 7.7515 8.1097 8.1097 8.2800 8.2800 9.0823 9.0823 9.1213 9.1213 9.2446 9.2446 9.2716 9.2716 9.7666 9.7666 9.8822 9.8822 10.0963 10.0963 10.1418 10.1418 10.7673 10.7673 10.8683 10.8683 12.5032 12.5032 12.7410 12.7410 13.1580 13.1580 13.4603 13.4603 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 0.9987 0.9987 0.1320 0.1320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 16494 PWs) bands (ev): -68.4356 -68.4356 -68.4351 -68.4351 -38.2133 -38.2133 -38.2125 -38.2125 -37.0485 -37.0485 -37.0472 -37.0472 -36.9643 -36.9643 -36.9641 -36.9641 -18.3288 -18.3288 -18.3189 -18.3189 -14.7762 -14.7762 -14.7738 -14.7738 -13.8205 -13.8205 -13.8203 -13.8203 -13.8133 -13.8133 -13.8130 -13.8130 -10.8536 -10.8536 -10.8534 -10.8534 -10.8418 -10.8418 -10.8417 -10.8417 -10.8288 -10.8288 -10.8282 -10.8282 -5.0393 -5.0393 -4.9724 -4.9724 -3.1838 -3.1838 -3.1016 -3.1016 -2.9672 -2.9672 -2.9429 -2.9429 -0.2902 -0.2902 -0.2579 -0.2579 3.5339 3.5339 3.5734 3.5734 3.8991 3.8991 3.9315 3.9315 4.0805 4.0805 4.1388 4.1388 6.0187 6.0187 6.1252 6.1252 7.3825 7.3825 7.6018 7.6018 8.1879 8.1879 8.2673 8.2673 9.0528 9.0528 9.0769 9.0769 9.0896 9.0896 9.1177 9.1177 9.7338 9.7338 9.8492 9.8492 9.9558 9.9558 10.0010 10.0010 10.7147 10.7147 10.7582 10.7582 12.1993 12.1993 12.3087 12.3087 13.2881 13.2881 13.4859 13.4859 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 0.9999 0.9999 0.6331 0.6331 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1526 ( 16466 PWs) bands (ev): -68.4346 -68.4346 -68.4343 -68.4343 -38.2133 -38.2133 -38.2125 -38.2125 -37.0485 -37.0485 -37.0472 -37.0472 -36.9643 -36.9643 -36.9641 -36.9641 -18.3288 -18.3288 -18.3189 -18.3189 -14.7762 -14.7762 -14.7738 -14.7738 -13.8205 -13.8205 -13.8203 -13.8203 -13.8133 -13.8133 -13.8130 -13.8130 -10.8536 -10.8536 -10.8534 -10.8534 -10.8419 -10.8419 -10.8417 -10.8417 -10.8288 -10.8288 -10.8282 -10.8282 -5.0393 -5.0393 -4.9725 -4.9725 -3.1848 -3.1848 -3.1016 -3.1016 -2.9665 -2.9665 -2.9426 -2.9426 -0.2842 -0.2842 -0.2607 -0.2607 3.5262 3.5262 3.5676 3.5676 3.8992 3.8992 3.9319 3.9319 4.0799 4.0799 4.1381 4.1381 6.0340 6.0340 6.1266 6.1266 7.3876 7.3876 7.5867 7.5867 8.1769 8.1769 8.2529 8.2529 9.0514 9.0514 9.0764 9.0764 9.0953 9.0953 9.1280 9.1280 9.7348 9.7348 9.8335 9.8335 9.9580 9.9580 10.0023 10.0023 10.7145 10.7145 10.7508 10.7508 12.5650 12.5651 12.7290 12.7290 13.3841 13.3841 13.5235 13.5235 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 0.9999 0.9999 0.8451 0.8451 0.0006 0.0006 0.0000 0.0000 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 9.8566 ev ! total energy = -942.69103227 Ry Harris-Foulkes estimate = -942.69103227 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -535.49575574 Ry hartree contribution = 311.15499662 Ry xc contribution = -169.72205834 Ry ewald contribution = -548.62746711 Ry smearing contrib. (-TS) = -0.00074769 Ry convergence has been achieved in 14 iterations Writing output data file BaMnBiF.save init_run : 3.47s CPU 3.68s WALL ( 1 calls) electrons : 146.44s CPU 148.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 2.92s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 125.51s CPU 126.89s WALL ( 14 calls) sum_band : 18.74s CPU 18.98s WALL ( 14 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.10s WALL ( 15 calls) newd : 2.01s CPU 2.06s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.34s WALL ( 580 calls) cegterg : 120.90s CPU 122.09s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.46s WALL ( 280 calls) addusdens : 1.35s CPU 1.35s WALL ( 14 calls) Called by *egterg: h_psi : 77.43s CPU 78.36s WALL ( 1259 calls) s_psi : 4.18s CPU 4.18s WALL ( 1259 calls) g_psi : 0.13s CPU 0.14s WALL ( 959 calls) cdiaghg : 26.47s CPU 26.53s WALL ( 1239 calls) cegterg:over : 5.46s CPU 5.52s WALL ( 959 calls) cegterg:upda : 4.23s CPU 4.33s WALL ( 959 calls) cegterg:last : 1.68s CPU 1.66s WALL ( 280 calls) cdiaghg:chol : 1.18s CPU 1.20s WALL ( 1239 calls) cdiaghg:inve : 0.88s CPU 0.85s WALL ( 1239 calls) cdiaghg:para : 1.66s CPU 1.75s WALL ( 2478 calls) Called by h_psi: h_psi:vloc : 66.70s CPU 67.72s WALL ( 1259 calls) h_psi:vnl : 10.53s CPU 10.42s WALL ( 1259 calls) add_vuspsi : 5.43s CPU 5.36s WALL ( 1259 calls) General routines calbec : 7.12s CPU 7.04s WALL ( 1539 calls) fft : 0.26s CPU 0.28s WALL ( 449 calls) ffts : 0.05s CPU 0.05s WALL ( 116 calls) fftw : 76.75s CPU 77.83s WALL ( 379376 calls) interpolate : 0.12s CPU 0.12s WALL ( 116 calls) Parallel routines fft_scatter : 43.28s CPU 44.37s WALL ( 379941 calls) PWSCF : 2m38.75s CPU 2m43.80s WALL This run was terminated on: 22:59:44 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=