Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 75 20 2641 2590 375 Max 77 76 21 2643 2609 381 Sum 2749 2713 745 95097 93585 13635 bravais-lattice index = 14 lattice parameter (alat) = 11.1041 a.u. unit-cell volume = 968.1432 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.104138 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 95097 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 93585 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 670, 156) NL pseudopotentials 1.62 Mb ( 335, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2643) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.38 Mb ( 670, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.50 Mb ( 316, 2, 156) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 129.99745, renormalised to 130.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 75.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 21.0 secs total energy = -1318.90800143 Ry Harris-Foulkes estimate = -1325.36058696 Ry estimated scf accuracy < 7.84290303 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 3.5 total cpu time spent up to now is 43.5 secs total energy = -1310.39474784 Ry Harris-Foulkes estimate = -1348.64248080 Ry estimated scf accuracy < 241.43427035 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 3.0 total cpu time spent up to now is 60.4 secs total energy = -1319.58257184 Ry Harris-Foulkes estimate = -1328.34540173 Ry estimated scf accuracy < 34.02637282 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 3.9 total cpu time spent up to now is 76.1 secs total energy = -1323.97093400 Ry Harris-Foulkes estimate = -1324.22462462 Ry estimated scf accuracy < 1.91388572 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 2.5 total cpu time spent up to now is 89.3 secs total energy = -1323.91614569 Ry Harris-Foulkes estimate = -1324.45992047 Ry estimated scf accuracy < 8.76067854 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 1.0 total cpu time spent up to now is 100.7 secs total energy = -1324.01564926 Ry Harris-Foulkes estimate = -1324.14693814 Ry estimated scf accuracy < 1.45604924 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 112.0 secs total energy = -1324.11581438 Ry Harris-Foulkes estimate = -1324.14098537 Ry estimated scf accuracy < 1.20974400 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 123.3 secs total energy = -1324.10694013 Ry Harris-Foulkes estimate = -1324.12384752 Ry estimated scf accuracy < 0.59630631 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 134.6 secs total energy = -1324.09524760 Ry Harris-Foulkes estimate = -1324.11170444 Ry estimated scf accuracy < 0.26530287 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 145.9 secs total energy = -1324.10362044 Ry Harris-Foulkes estimate = -1324.10468527 Ry estimated scf accuracy < 0.02008848 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.2 total cpu time spent up to now is 157.4 secs total energy = -1324.10429334 Ry Harris-Foulkes estimate = -1324.10452684 Ry estimated scf accuracy < 0.00135611 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 3.3 total cpu time spent up to now is 173.4 secs total energy = -1324.10457521 Ry Harris-Foulkes estimate = -1324.10469309 Ry estimated scf accuracy < 0.00358853 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 184.8 secs total energy = -1324.10460968 Ry Harris-Foulkes estimate = -1324.10463658 Ry estimated scf accuracy < 0.00010022 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 199.5 secs total energy = -1324.10462628 Ry Harris-Foulkes estimate = -1324.10463393 Ry estimated scf accuracy < 0.00003158 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 210.8 secs total energy = -1324.10462841 Ry Harris-Foulkes estimate = -1324.10463016 Ry estimated scf accuracy < 0.00003500 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 222.7 secs total energy = -1324.10462967 Ry Harris-Foulkes estimate = -1324.10462979 Ry estimated scf accuracy < 0.00000317 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 236.6 secs total energy = -1324.10462994 Ry Harris-Foulkes estimate = -1324.10462999 Ry estimated scf accuracy < 0.00000021 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 251.6 secs total energy = -1324.10462998 Ry Harris-Foulkes estimate = -1324.10463000 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.2 total cpu time spent up to now is 263.1 secs total energy = -1324.10462998 Ry Harris-Foulkes estimate = -1324.10462999 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 2.1 total cpu time spent up to now is 276.6 secs total energy = -1324.10462999 Ry Harris-Foulkes estimate = -1324.10462999 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 1.0 total cpu time spent up to now is 287.9 secs total energy = -1324.10462999 Ry Harris-Foulkes estimate = -1324.10462999 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-12, avg # of iterations = 1.0 total cpu time spent up to now is 299.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11647 PWs) bands (ev): -68.3766 -68.3766 -68.3551 -68.3551 -68.3551 -68.3551 -68.3551 -68.3551 -38.1339 -38.1339 -38.1323 -38.1323 -38.1323 -38.1323 -38.0921 -38.0921 -36.9570 -36.9570 -36.9517 -36.9517 -36.9517 -36.9517 -36.9231 -36.9231 -36.9087 -36.9087 -36.9087 -36.9087 -36.8576 -36.8576 -36.8576 -36.8576 -9.1675 -9.1675 -7.9484 -7.9484 -7.9160 -7.9160 -7.9126 -7.9126 -7.9125 -7.9125 -7.8256 -7.8256 -7.8228 -7.8228 -7.8228 -7.8228 2.8652 2.8652 3.8464 3.8464 3.8533 3.8533 3.8533 3.8533 4.1349 4.1349 4.7707 4.7707 4.7707 4.7707 5.4421 5.4421 5.4421 5.4421 5.4573 5.4573 5.6347 5.6347 5.6347 5.6347 6.0707 6.0707 6.0708 6.0708 6.0985 6.0985 6.1975 6.1975 6.2024 6.2024 6.2024 6.2024 7.3228 7.3228 7.3497 7.3497 7.3497 7.3497 7.6314 7.6314 7.6320 7.6320 7.6320 7.6320 8.7082 8.7082 8.7082 8.7082 9.3268 9.3268 9.3268 9.3268 9.5728 9.5728 9.5728 9.5728 9.7067 9.7067 9.7841 9.7841 9.7841 9.7841 10.0430 10.0430 10.4521 10.4521 10.4521 10.4521 10.5001 10.5001 10.5009 10.5009 10.5009 10.5009 10.5959 10.5959 10.9857 10.9857 10.9857 10.9857 11.0015 11.0015 11.1543 11.1543 11.2087 11.2087 11.2087 11.2087 13.1028 13.1028 13.1028 13.1028 13.1122 13.1122 13.1334 13.1334 13.1334 13.1334 13.1534 13.1534 13.1534 13.1534 13.1556 13.1556 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 0.8318 0.8318 0.8318 0.8318 0.6081 0.6081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 11714 PWs) bands (ev): -68.3719 -68.3719 -68.3618 -68.3618 -68.3599 -68.3599 -68.3599 -68.3599 -38.1333 -38.1333 -38.1322 -38.1322 -38.1296 -38.1296 -38.0948 -38.0948 -36.9538 -36.9538 -36.9501 -36.9501 -36.9474 -36.9474 -36.9210 -36.9210 -36.9124 -36.9124 -36.9089 -36.9089 -36.8656 -36.8656 -36.8585 -36.8585 -9.0680 -9.0680 -8.0380 -8.0380 -7.9435 -7.9435 -7.9233 -7.9233 -7.9195 -7.9195 -7.8377 -7.8377 -7.8179 -7.8179 -7.8177 -7.8177 3.0669 3.0669 4.0015 4.0015 4.0062 4.0062 4.0106 4.0106 4.2152 4.2152 4.7761 4.7761 4.7764 4.7764 5.4119 5.4119 5.4441 5.4441 5.4575 5.4575 5.5691 5.5691 5.5712 5.5712 5.9256 5.9256 6.0320 6.0320 6.0351 6.0351 6.1200 6.1200 6.2563 6.2563 6.2706 6.2706 7.0505 7.0505 7.0669 7.0669 7.2051 7.2051 7.4540 7.4540 7.5339 7.5339 7.5351 7.5351 8.9102 8.9102 8.9155 8.9155 9.2529 9.2529 9.2699 9.2699 9.6055 9.6055 9.6617 9.6617 9.6823 9.6823 9.7755 9.7755 9.9012 9.9012 9.9103 9.9103 10.2201 10.2201 10.2994 10.2994 10.3681 10.3681 10.6944 10.6944 10.7216 10.7216 10.8767 10.8767 10.9490 10.9490 10.9577 10.9577 10.9735 10.9735 11.1285 11.1285 11.1690 11.1690 11.1754 11.1754 12.9773 12.9773 12.9802 12.9802 12.9812 12.9812 13.0277 13.0277 13.0516 13.0516 13.0523 13.0523 13.1094 13.1094 13.1224 13.1224 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 0.9999 0.9999 0.9866 0.9866 0.9749 0.9749 0.9240 0.9240 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 k = 0.0000 0.0000 0.4899 ( 11690 PWs) bands (ev): -68.3668 -68.3668 -68.3619 -68.3619 -68.3602 -68.3602 -68.3602 -68.3602 -38.1329 -38.1329 -38.1321 -38.1321 -38.1230 -38.1230 -38.1005 -38.1005 -36.9528 -36.9528 -36.9435 -36.9435 -36.9363 -36.9363 -36.9222 -36.9222 -36.9103 -36.9103 -36.9089 -36.9089 -36.8855 -36.8855 -36.8599 -36.8599 -8.8192 -8.8192 -8.3232 -8.3232 -7.9587 -7.9587 -7.9349 -7.9349 -7.9293 -7.9293 -7.8404 -7.8404 -7.8106 -7.8106 -7.8088 -7.8088 3.5276 3.5276 4.1065 4.1065 4.3339 4.3339 4.3391 4.3391 4.4494 4.4494 4.8431 4.8431 4.8437 4.8437 5.1694 5.1694 5.1772 5.1772 5.5335 5.5335 5.6470 5.6470 5.6488 5.6488 5.6746 5.6746 6.0175 6.0175 6.0243 6.0243 6.0263 6.0263 6.1982 6.1982 6.2268 6.2268 6.3111 6.3111 6.7006 6.7006 6.7192 6.7192 7.4214 7.4214 7.4229 7.4229 7.6172 7.6172 9.0805 9.0805 9.1026 9.1026 9.2055 9.2055 9.2710 9.2710 9.3171 9.3171 9.6981 9.6981 9.7341 9.7341 9.7918 9.7918 10.0385 10.0385 10.0925 10.0925 10.1019 10.1019 10.1518 10.1518 10.6758 10.6758 10.8270 10.8270 10.8534 10.8534 10.9003 10.9003 10.9335 10.9335 10.9452 10.9452 10.9694 10.9694 11.1212 11.1212 11.1345 11.1345 11.1495 11.1495 12.7233 12.7233 12.8297 12.8297 12.8315 12.8315 12.8827 12.8827 12.8828 12.8828 12.9296 12.9296 13.0768 13.0768 13.0947 13.0947 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 0.9996 0.9996 0.9957 0.9957 0.9898 0.9898 0.9428 0.9428 0.0002 0.0002 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 k = 0.0000 0.2309-0.0816 ( 11714 PWs) bands (ev): -68.3719 -68.3719 -68.3618 -68.3618 -68.3599 -68.3599 -68.3599 -68.3599 -38.1333 -38.1333 -38.1322 -38.1322 -38.1296 -38.1296 -38.0948 -38.0948 -36.9538 -36.9538 -36.9501 -36.9501 -36.9474 -36.9474 -36.9210 -36.9210 -36.9124 -36.9124 -36.9089 -36.9089 -36.8656 -36.8656 -36.8585 -36.8585 -9.0680 -9.0680 -8.0380 -8.0380 -7.9435 -7.9435 -7.9233 -7.9233 -7.9195 -7.9195 -7.8377 -7.8377 -7.8179 -7.8179 -7.8177 -7.8177 3.0669 3.0669 4.0015 4.0015 4.0062 4.0062 4.0106 4.0106 4.2152 4.2152 4.7761 4.7761 4.7764 4.7764 5.4119 5.4119 5.4441 5.4441 5.4575 5.4575 5.5691 5.5691 5.5712 5.5712 5.9256 5.9256 6.0320 6.0320 6.0351 6.0351 6.1200 6.1200 6.2563 6.2563 6.2706 6.2706 7.0505 7.0505 7.0668 7.0668 7.2051 7.2051 7.4540 7.4540 7.5339 7.5339 7.5351 7.5351 8.9102 8.9102 8.9155 8.9155 9.2529 9.2529 9.2699 9.2699 9.6055 9.6055 9.6617 9.6617 9.6823 9.6823 9.7755 9.7755 9.9012 9.9012 9.9103 9.9103 10.2200 10.2200 10.2994 10.2994 10.3681 10.3681 10.6944 10.6944 10.7216 10.7216 10.8767 10.8767 10.9490 10.9490 10.9577 10.9577 10.9735 10.9735 11.1285 11.1285 11.1690 11.1690 11.1754 11.1754 12.9773 12.9773 12.9802 12.9802 12.9812 12.9812 13.0277 13.0277 13.0516 13.0516 13.0523 13.0523 13.1094 13.1094 13.1224 13.1224 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 0.9999 0.9999 0.9866 0.9866 0.9749 0.9749 0.9240 0.9240 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 k = 0.0000 0.2309 0.1633 ( 11686 PWs) bands (ev): -68.3708 -68.3708 -68.3607 -68.3607 -68.3585 -68.3585 -68.3585 -68.3585 -38.1331 -38.1331 -38.1321 -38.1321 -38.1287 -38.1287 -38.0957 -38.0957 -36.9517 -36.9517 -36.9486 -36.9486 -36.9477 -36.9477 -36.9211 -36.9211 -36.9113 -36.9113 -36.9109 -36.9109 -36.8643 -36.8643 -36.8625 -36.8625 -9.0355 -9.0355 -8.0204 -8.0204 -7.9665 -7.9665 -7.9313 -7.9313 -7.9296 -7.9296 -7.8718 -7.8718 -7.8123 -7.8123 -7.8104 -7.8104 3.1303 3.1303 3.9733 3.9733 4.1019 4.1019 4.1055 4.1055 4.2285 4.2285 4.6971 4.6971 4.8955 4.8955 5.2765 5.2765 5.4063 5.4063 5.4127 5.4127 5.6423 5.6423 5.7085 5.7085 5.8771 5.8771 5.8771 5.8771 6.1846 6.1846 6.1905 6.1905 6.2284 6.2284 6.2412 6.2412 6.7866 6.7866 7.0266 7.0266 7.2777 7.2777 7.2830 7.2830 7.5755 7.5755 7.5828 7.5828 8.8019 8.8019 9.0507 9.0507 9.2200 9.2200 9.2883 9.2883 9.6268 9.6268 9.6425 9.6425 9.7309 9.7309 9.7367 9.7367 9.9123 9.9123 10.0333 10.0333 10.0346 10.0346 10.1275 10.1275 10.4961 10.4961 10.6033 10.6033 10.8884 10.8884 10.9118 10.9118 10.9290 10.9290 10.9784 10.9784 10.9958 10.9958 11.1497 11.1497 11.1895 11.1895 11.1935 11.1935 12.7531 12.7531 12.9268 12.9268 12.9296 12.9296 12.9323 12.9323 13.0697 13.0697 13.1068 13.1068 13.1339 13.1339 13.1398 13.1398 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 0.9998 0.9998 0.9991 0.9991 0.9969 0.9969 0.8947 0.8947 0.7025 0.7025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 11702 PWs) bands (ev): -68.3683 -68.3683 -68.3616 -68.3616 -68.3606 -68.3606 -68.3601 -68.3601 -38.1327 -38.1327 -38.1320 -38.1320 -38.1228 -38.1228 -38.1011 -38.1011 -36.9496 -36.9496 -36.9435 -36.9435 -36.9388 -36.9388 -36.9191 -36.9191 -36.9153 -36.9153 -36.9102 -36.9102 -36.8792 -36.8792 -36.8641 -36.8641 -8.8322 -8.8322 -8.2095 -8.2095 -8.0396 -8.0396 -7.9657 -7.9657 -7.9431 -7.9431 -7.8378 -7.8378 -7.8026 -7.8026 -7.7991 -7.7991 3.5083 3.5083 4.1245 4.1245 4.3087 4.3087 4.4059 4.4059 4.4539 4.4539 4.7715 4.7715 4.9729 4.9729 4.9832 4.9832 5.2920 5.2920 5.3696 5.3696 5.6750 5.6750 5.6919 5.6919 5.8205 5.8205 5.9278 5.9278 6.0638 6.0638 6.1233 6.1233 6.1723 6.1723 6.2269 6.2269 6.4007 6.4007 6.4680 6.4680 7.1813 7.1813 7.2582 7.2582 7.2981 7.2981 7.5756 7.5756 9.0102 9.0102 9.1515 9.1515 9.1895 9.1895 9.2517 9.2517 9.3643 9.3643 9.5844 9.5844 9.7214 9.7214 9.7722 9.7722 9.9136 9.9136 9.9841 9.9841 10.1466 10.1466 10.2422 10.2422 10.5472 10.5472 10.7252 10.7252 10.8503 10.8503 10.9549 10.9549 10.9867 10.9867 11.0125 11.0125 11.0331 11.0331 11.1895 11.1895 11.2031 11.2031 11.2325 11.2325 12.5207 12.5207 12.7228 12.7228 12.7599 12.7599 12.8213 12.8213 12.9722 12.9722 12.9897 12.9897 12.9959 12.9959 13.1018 13.1018 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 0.9794 0.9794 0.8219 0.8219 0.4080 0.4080 0.1324 0.1324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 11692 PWs) bands (ev): -68.3678 -68.3678 -68.3626 -68.3626 -68.3596 -68.3596 -68.3588 -68.3588 -38.1325 -38.1325 -38.1319 -38.1319 -38.1194 -38.1194 -38.1042 -38.1042 -36.9496 -36.9496 -36.9404 -36.9404 -36.9324 -36.9324 -36.9267 -36.9267 -36.9113 -36.9113 -36.9041 -36.9041 -36.8916 -36.8916 -36.8641 -36.8641 -8.6785 -8.6785 -8.3703 -8.3703 -8.0859 -8.0859 -7.9704 -7.9704 -7.9430 -7.9430 -7.8056 -7.8056 -7.8013 -7.8013 -7.7939 -7.7939 3.7664 3.7664 4.1087 4.1087 4.4314 4.4314 4.5163 4.5163 4.5894 4.5894 4.8630 4.8630 4.9008 4.9008 5.0189 5.0189 5.1320 5.1320 5.4821 5.4821 5.5563 5.5563 5.6037 5.6037 5.6470 5.6470 5.9338 5.9338 5.9731 5.9731 6.0306 6.0306 6.0995 6.0995 6.2362 6.2362 6.3914 6.3914 6.7140 6.7140 6.7849 6.7849 7.1938 7.1938 7.3066 7.3066 7.5236 7.5236 9.0690 9.0690 9.1303 9.1303 9.2330 9.2330 9.2406 9.2406 9.2888 9.2888 9.5298 9.5298 9.7454 9.7454 9.8170 9.8170 9.8889 9.8889 10.0286 10.0286 10.1761 10.1761 10.3071 10.3071 10.6929 10.6929 10.7035 10.7035 10.7959 10.7959 10.9568 10.9568 11.0000 11.0000 11.0509 11.0509 11.0811 11.0811 11.1439 11.1439 11.2123 11.2123 11.2311 11.2311 12.5842 12.5842 12.7331 12.7331 12.7620 12.7620 12.8062 12.8062 12.8403 12.8403 12.8691 12.8691 12.9020 12.9020 13.0539 13.0539 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 0.9765 0.9765 0.6339 0.6339 0.0394 0.0394 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 11712 PWs) bands (ev): -68.3695 -68.3695 -68.3616 -68.3616 -68.3615 -68.3615 -68.3602 -68.3602 -38.1329 -38.1329 -38.1321 -38.1321 -38.1252 -38.1252 -38.0988 -38.0988 -36.9505 -36.9505 -36.9469 -36.9469 -36.9412 -36.9412 -36.9179 -36.9179 -36.9160 -36.9160 -36.9096 -36.9096 -36.8756 -36.8756 -36.8615 -36.8615 -8.9158 -8.9158 -8.1345 -8.1345 -8.0433 -8.0433 -7.9568 -7.9568 -7.9303 -7.9303 -7.8128 -7.8128 -7.8097 -7.8097 -7.8067 -7.8067 3.3606 3.3606 4.0988 4.0988 4.2005 4.2005 4.3329 4.3329 4.3505 4.3505 4.7626 4.7626 4.8374 4.8374 5.1654 5.1654 5.2866 5.2866 5.5496 5.5496 5.5658 5.5658 5.6119 5.6119 5.7984 5.7984 6.0111 6.0111 6.0157 6.0157 6.0829 6.0829 6.2172 6.2172 6.3678 6.3678 6.3816 6.3816 6.9096 6.9096 7.1277 7.1277 7.3422 7.3422 7.3822 7.3822 7.4516 7.4516 9.0270 9.0270 9.1443 9.1443 9.1938 9.1938 9.2232 9.2232 9.4361 9.4361 9.5840 9.5840 9.6907 9.6907 9.7818 9.7818 9.9492 9.9492 10.0047 10.0047 10.1129 10.1129 10.3543 10.3543 10.5455 10.5455 10.5771 10.5771 10.8636 10.8636 10.9227 10.9227 10.9617 10.9617 11.0023 11.0023 11.0239 11.0239 11.1037 11.1037 11.1786 11.1786 11.1919 11.1919 12.7876 12.7876 12.8651 12.8651 12.8822 12.8822 12.8845 12.8845 12.9332 12.9332 12.9601 12.9601 13.0215 13.0215 13.0683 13.0683 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 0.9980 0.9980 0.9666 0.9666 0.5933 0.5933 0.2300 0.2300 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 11690 PWs) bands (ev): -68.3668 -68.3668 -68.3619 -68.3619 -68.3602 -68.3602 -68.3602 -68.3602 -38.1329 -38.1329 -38.1321 -38.1321 -38.1230 -38.1230 -38.1005 -38.1005 -36.9528 -36.9528 -36.9435 -36.9435 -36.9363 -36.9363 -36.9222 -36.9222 -36.9103 -36.9103 -36.9089 -36.9089 -36.8855 -36.8855 -36.8599 -36.8599 -8.8192 -8.8192 -8.3232 -8.3232 -7.9586 -7.9586 -7.9349 -7.9349 -7.9293 -7.9293 -7.8403 -7.8403 -7.8106 -7.8106 -7.8088 -7.8088 3.5276 3.5276 4.1065 4.1065 4.3339 4.3339 4.3391 4.3391 4.4494 4.4494 4.8431 4.8431 4.8437 4.8437 5.1694 5.1694 5.1772 5.1772 5.5335 5.5335 5.6470 5.6470 5.6488 5.6488 5.6746 5.6746 6.0175 6.0175 6.0243 6.0243 6.0263 6.0263 6.1982 6.1982 6.2268 6.2268 6.3111 6.3111 6.7006 6.7006 6.7192 6.7192 7.4214 7.4214 7.4229 7.4229 7.6172 7.6172 9.0805 9.0805 9.1026 9.1026 9.2055 9.2055 9.2710 9.2710 9.3171 9.3171 9.6981 9.6981 9.7341 9.7341 9.7918 9.7918 10.0385 10.0385 10.0925 10.0925 10.1019 10.1019 10.1518 10.1518 10.6758 10.6758 10.8270 10.8270 10.8534 10.8534 10.9003 10.9003 10.9335 10.9335 10.9452 10.9452 10.9694 10.9694 11.1212 11.1212 11.1345 11.1345 11.1495 11.1495 12.7233 12.7233 12.8297 12.8297 12.8315 12.8315 12.8827 12.8827 12.8828 12.8828 12.9296 12.9296 13.0768 13.0768 13.0947 13.0947 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 0.9996 0.9996 0.9957 0.9957 0.9898 0.9898 0.9428 0.9428 0.0002 0.0002 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 k = 0.0000 0.4619 0.0816 ( 11702 PWs) bands (ev): -68.3683 -68.3683 -68.3616 -68.3616 -68.3606 -68.3606 -68.3601 -68.3601 -38.1327 -38.1327 -38.1320 -38.1320 -38.1228 -38.1228 -38.1011 -38.1011 -36.9496 -36.9496 -36.9435 -36.9435 -36.9388 -36.9388 -36.9191 -36.9191 -36.9153 -36.9153 -36.9102 -36.9102 -36.8792 -36.8792 -36.8641 -36.8641 -8.8322 -8.8322 -8.2095 -8.2095 -8.0396 -8.0396 -7.9657 -7.9657 -7.9431 -7.9431 -7.8379 -7.8379 -7.8026 -7.8026 -7.7991 -7.7991 3.5083 3.5083 4.1245 4.1245 4.3087 4.3087 4.4059 4.4059 4.4539 4.4539 4.7715 4.7715 4.9729 4.9729 4.9832 4.9832 5.2920 5.2920 5.3696 5.3696 5.6750 5.6750 5.6919 5.6919 5.8205 5.8205 5.9278 5.9278 6.0638 6.0638 6.1233 6.1233 6.1723 6.1723 6.2269 6.2269 6.4007 6.4007 6.4680 6.4680 7.1813 7.1813 7.2582 7.2582 7.2981 7.2981 7.5756 7.5756 9.0102 9.0102 9.1515 9.1515 9.1895 9.1895 9.2517 9.2517 9.3643 9.3643 9.5844 9.5844 9.7214 9.7214 9.7722 9.7722 9.9136 9.9136 9.9840 9.9840 10.1466 10.1466 10.2422 10.2422 10.5472 10.5472 10.7252 10.7252 10.8503 10.8503 10.9549 10.9549 10.9867 10.9867 11.0125 11.0125 11.0331 11.0331 11.1895 11.1895 11.2031 11.2031 11.2325 11.2325 12.5207 12.5207 12.7228 12.7228 12.7599 12.7599 12.8213 12.8213 12.9722 12.9722 12.9897 12.9897 12.9959 12.9959 13.1018 13.1018 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 0.9794 0.9794 0.8219 0.8219 0.4080 0.4080 0.1324 0.1324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 11698 PWs) bands (ev): -68.3697 -68.3697 -68.3636 -68.3636 -68.3581 -68.3581 -68.3581 -68.3581 -38.1322 -38.1322 -38.1319 -38.1319 -38.1181 -38.1181 -38.1056 -38.1056 -36.9449 -36.9449 -36.9433 -36.9433 -36.9314 -36.9314 -36.9185 -36.9185 -36.9167 -36.9167 -36.9156 -36.9156 -36.8765 -36.8765 -36.8735 -36.8735 -8.6966 -8.6966 -8.3009 -8.3009 -8.0011 -8.0011 -7.9626 -7.9626 -7.9584 -7.9584 -7.9578 -7.9578 -7.7905 -7.7905 -7.7886 -7.7886 3.7271 3.7271 4.1709 4.1709 4.2558 4.2558 4.6254 4.6254 4.6268 4.6268 4.6521 4.6521 4.9687 4.9687 5.2781 5.2781 5.3195 5.3195 5.3225 5.3225 5.6326 5.6326 5.6345 5.6345 5.8109 5.8109 5.8540 5.8540 6.0353 6.0353 6.0911 6.0911 6.1004 6.1004 6.2777 6.2777 6.2861 6.2861 6.3595 6.3595 6.8505 6.8505 6.8536 6.8536 7.6608 7.6608 7.6650 7.6650 9.0142 9.0142 9.1334 9.1334 9.2018 9.2018 9.2133 9.2133 9.4024 9.4024 9.4262 9.4262 9.6981 9.6981 9.7332 9.7332 9.7569 9.7569 9.8213 9.8213 10.2741 10.2741 10.3516 10.3516 10.3886 10.3886 10.7734 10.7734 10.9706 10.9706 10.9868 10.9868 11.0076 11.0076 11.0564 11.0564 11.0751 11.0751 11.2800 11.2800 11.2844 11.2844 11.3423 11.3423 12.1964 12.1964 12.3904 12.3904 12.6020 12.6020 12.6024 12.6024 13.0187 13.0187 13.0355 13.0355 13.1093 13.1093 13.1119 13.1119 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 0.9376 0.9376 0.8203 0.8203 0.4985 0.4985 0.0267 0.0267 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 11722 PWs) bands (ev): -68.3663 -68.3663 -68.3659 -68.3659 -68.3608 -68.3608 -68.3603 -68.3603 -38.1322 -38.1322 -38.1319 -38.1319 -38.1137 -38.1137 -38.1099 -38.1099 -36.9461 -36.9461 -36.9381 -36.9381 -36.9292 -36.9292 -36.9264 -36.9264 -36.9145 -36.9145 -36.9094 -36.9094 -36.8863 -36.8863 -36.8711 -36.8711 -8.5092 -8.5092 -8.4438 -8.4438 -8.1532 -8.1532 -7.9868 -7.9868 -7.9586 -7.9586 -7.8392 -7.8392 -7.7894 -7.7894 -7.7884 -7.7884 4.0448 4.0448 4.0495 4.0495 4.3799 4.3799 4.4287 4.4287 4.7168 4.7168 4.9379 4.9379 5.1844 5.1844 5.1871 5.1871 5.2135 5.2135 5.2356 5.2356 5.4238 5.4238 5.5408 5.5408 5.7109 5.7109 5.7482 5.7482 5.9873 5.9873 6.0159 6.0159 6.0525 6.0525 6.2836 6.2836 6.4715 6.4715 6.6505 6.6505 6.6654 6.6654 6.9332 6.9332 7.3657 7.3657 7.6166 7.6166 9.1004 9.1004 9.1421 9.1421 9.1786 9.1786 9.2047 9.2047 9.3333 9.3333 9.3647 9.3647 9.7017 9.7017 9.7620 9.7620 9.7965 9.7965 9.8351 9.8351 10.2760 10.2760 10.4378 10.4378 10.5607 10.5607 10.5915 10.5915 10.9067 10.9067 11.0161 11.0161 11.0531 11.0531 11.0769 11.0769 11.2087 11.2087 11.2514 11.2514 11.2636 11.2636 11.3029 11.3029 12.3193 12.3193 12.3876 12.3876 12.5659 12.5659 12.5699 12.5699 12.9562 12.9562 12.9638 12.9638 12.9686 12.9686 13.0682 13.0682 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 0.9994 0.9994 0.3461 0.3461 0.0337 0.0337 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 11692 PWs) bands (ev): -68.3678 -68.3678 -68.3625 -68.3625 -68.3596 -68.3596 -68.3588 -68.3588 -38.1325 -38.1325 -38.1319 -38.1319 -38.1194 -38.1194 -38.1042 -38.1042 -36.9496 -36.9496 -36.9404 -36.9404 -36.9324 -36.9324 -36.9267 -36.9267 -36.9113 -36.9113 -36.9041 -36.9041 -36.8916 -36.8916 -36.8641 -36.8641 -8.6785 -8.6785 -8.3703 -8.3703 -8.0859 -8.0859 -7.9704 -7.9704 -7.9430 -7.9430 -7.8056 -7.8056 -7.8013 -7.8013 -7.7939 -7.7939 3.7664 3.7664 4.1087 4.1087 4.4314 4.4314 4.5163 4.5163 4.5894 4.5894 4.8630 4.8630 4.9008 4.9008 5.0189 5.0189 5.1320 5.1320 5.4821 5.4821 5.5563 5.5563 5.6037 5.6037 5.6470 5.6470 5.9338 5.9338 5.9731 5.9731 6.0306 6.0306 6.0995 6.0995 6.2362 6.2362 6.3914 6.3914 6.7140 6.7140 6.7849 6.7849 7.1938 7.1938 7.3066 7.3066 7.5236 7.5236 9.0690 9.0690 9.1303 9.1303 9.2330 9.2330 9.2406 9.2406 9.2888 9.2888 9.5298 9.5298 9.7454 9.7454 9.8170 9.8170 9.8889 9.8889 10.0286 10.0286 10.1761 10.1761 10.3071 10.3071 10.6929 10.6929 10.7035 10.7035 10.7959 10.7959 10.9568 10.9568 11.0000 11.0000 11.0509 11.0509 11.0811 11.0811 11.1439 11.1439 11.2123 11.2123 11.2311 11.2311 12.5842 12.5842 12.7331 12.7331 12.7620 12.7620 12.8062 12.8062 12.8403 12.8403 12.8691 12.8691 12.9020 12.9020 13.0539 13.0539 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 0.9765 0.9765 0.6340 0.6340 0.0394 0.0394 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 11702 PWs) bands (ev): -68.3683 -68.3683 -68.3616 -68.3616 -68.3606 -68.3606 -68.3601 -68.3601 -38.1327 -38.1327 -38.1320 -38.1320 -38.1228 -38.1228 -38.1011 -38.1011 -36.9496 -36.9496 -36.9435 -36.9435 -36.9388 -36.9388 -36.9191 -36.9191 -36.9153 -36.9153 -36.9102 -36.9102 -36.8792 -36.8792 -36.8641 -36.8641 -8.8322 -8.8322 -8.2095 -8.2095 -8.0396 -8.0396 -7.9657 -7.9657 -7.9431 -7.9431 -7.8378 -7.8378 -7.8026 -7.8026 -7.7991 -7.7991 3.5083 3.5083 4.1245 4.1245 4.3087 4.3087 4.4059 4.4059 4.4539 4.4539 4.7715 4.7715 4.9729 4.9729 4.9832 4.9832 5.2920 5.2920 5.3696 5.3696 5.6750 5.6750 5.6919 5.6919 5.8205 5.8205 5.9278 5.9278 6.0638 6.0638 6.1233 6.1233 6.1723 6.1723 6.2269 6.2269 6.4007 6.4007 6.4680 6.4680 7.1813 7.1813 7.2582 7.2582 7.2981 7.2981 7.5756 7.5756 9.0102 9.0102 9.1515 9.1515 9.1895 9.1895 9.2517 9.2517 9.3643 9.3643 9.5844 9.5844 9.7214 9.7214 9.7722 9.7722 9.9136 9.9136 9.9841 9.9841 10.1466 10.1466 10.2422 10.2422 10.5472 10.5472 10.7252 10.7252 10.8503 10.8503 10.9549 10.9549 10.9867 10.9867 11.0125 11.0125 11.0331 11.0331 11.1895 11.1895 11.2031 11.2031 11.2325 11.2325 12.5207 12.5207 12.7228 12.7228 12.7599 12.7599 12.8213 12.8213 12.9722 12.9722 12.9897 12.9897 12.9959 12.9959 13.1018 13.1018 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 0.9794 0.9794 0.8219 0.8219 0.4080 0.4080 0.1324 0.1324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 11712 PWs) bands (ev): -68.3695 -68.3695 -68.3616 -68.3616 -68.3614 -68.3614 -68.3602 -68.3602 -38.1329 -38.1329 -38.1321 -38.1321 -38.1252 -38.1252 -38.0988 -38.0988 -36.9505 -36.9505 -36.9469 -36.9469 -36.9412 -36.9412 -36.9179 -36.9179 -36.9160 -36.9160 -36.9096 -36.9096 -36.8756 -36.8756 -36.8615 -36.8615 -8.9158 -8.9158 -8.1345 -8.1345 -8.0433 -8.0433 -7.9568 -7.9568 -7.9304 -7.9304 -7.8128 -7.8128 -7.8097 -7.8097 -7.8067 -7.8067 3.3606 3.3606 4.0988 4.0988 4.2005 4.2005 4.3329 4.3329 4.3505 4.3505 4.7626 4.7626 4.8374 4.8374 5.1654 5.1654 5.2866 5.2866 5.5496 5.5496 5.5658 5.5658 5.6119 5.6119 5.7984 5.7984 6.0111 6.0111 6.0157 6.0157 6.0829 6.0829 6.2172 6.2172 6.3678 6.3678 6.3816 6.3816 6.9096 6.9096 7.1277 7.1277 7.3422 7.3422 7.3822 7.3822 7.4516 7.4516 9.0270 9.0270 9.1443 9.1443 9.1938 9.1938 9.2232 9.2232 9.4361 9.4361 9.5840 9.5840 9.6907 9.6907 9.7818 9.7818 9.9492 9.9492 10.0047 10.0047 10.1129 10.1129 10.3543 10.3543 10.5455 10.5455 10.5771 10.5771 10.8636 10.8636 10.9227 10.9227 10.9617 10.9617 11.0023 11.0023 11.0239 11.0239 11.1037 11.1037 11.1786 11.1786 11.1919 11.1919 12.7876 12.7876 12.8651 12.8651 12.8822 12.8822 12.8845 12.8845 12.9332 12.9332 12.9601 12.9601 13.0215 13.0215 13.0683 13.0683 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 0.9980 0.9980 0.9666 0.9666 0.5933 0.5933 0.2300 0.2300 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 11675 PWs) bands (ev): -68.3656 -68.3656 -68.3618 -68.3618 -68.3594 -68.3594 -68.3588 -68.3588 -38.1323 -38.1323 -38.1318 -38.1318 -38.1168 -38.1168 -38.1068 -38.1068 -36.9470 -36.9470 -36.9377 -36.9377 -36.9336 -36.9336 -36.9256 -36.9256 -36.9133 -36.9133 -36.9069 -36.9069 -36.8878 -36.8878 -36.8685 -36.8685 -8.6199 -8.6199 -8.3267 -8.3267 -8.1385 -8.1385 -8.0835 -8.0835 -7.8785 -7.8785 -7.8266 -7.8266 -7.7970 -7.7970 -7.7902 -7.7902 3.8658 3.8658 4.1782 4.1782 4.3338 4.3338 4.5667 4.5667 4.7009 4.7009 4.8628 4.8628 4.9454 4.9454 5.0474 5.0474 5.1628 5.1628 5.4150 5.4150 5.4595 5.4595 5.5524 5.5524 5.7584 5.7584 5.9195 5.9195 5.9367 5.9367 6.0384 6.0384 6.0480 6.0480 6.1701 6.1701 6.4450 6.4450 6.6457 6.6457 6.9261 6.9261 7.1944 7.1944 7.2632 7.2632 7.3789 7.3789 9.1070 9.1070 9.1327 9.1327 9.1892 9.1892 9.2427 9.2427 9.3032 9.3032 9.4221 9.4221 9.6683 9.6683 9.7464 9.7464 9.8766 9.8766 9.9301 9.9301 10.3256 10.3256 10.4124 10.4124 10.4847 10.4847 10.6876 10.6876 10.8650 10.8650 10.9955 10.9955 11.0336 11.0336 11.0519 11.0519 11.1603 11.1603 11.2389 11.2389 11.2595 11.2595 11.3047 11.3047 12.4239 12.4239 12.5828 12.5828 12.6382 12.6382 12.6662 12.6662 12.8981 12.8981 12.9152 12.9152 12.9580 12.9580 13.0204 13.0204 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 0.7074 0.7074 0.1279 0.1279 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 11692 PWs) bands (ev): -68.3678 -68.3678 -68.3625 -68.3625 -68.3596 -68.3596 -68.3588 -68.3588 -38.1325 -38.1325 -38.1319 -38.1319 -38.1194 -38.1194 -38.1042 -38.1042 -36.9496 -36.9496 -36.9404 -36.9404 -36.9324 -36.9324 -36.9267 -36.9267 -36.9113 -36.9113 -36.9041 -36.9041 -36.8916 -36.8916 -36.8641 -36.8641 -8.6785 -8.6785 -8.3703 -8.3703 -8.0859 -8.0859 -7.9704 -7.9704 -7.9431 -7.9431 -7.8056 -7.8056 -7.8013 -7.8013 -7.7939 -7.7939 3.7664 3.7664 4.1087 4.1087 4.4314 4.4314 4.5163 4.5163 4.5894 4.5894 4.8630 4.8630 4.9008 4.9008 5.0189 5.0189 5.1320 5.1320 5.4821 5.4821 5.5563 5.5563 5.6037 5.6037 5.6470 5.6470 5.9338 5.9338 5.9731 5.9731 6.0306 6.0306 6.0995 6.0995 6.2362 6.2362 6.3914 6.3914 6.7140 6.7140 6.7849 6.7849 7.1938 7.1938 7.3066 7.3066 7.5236 7.5236 9.0690 9.0690 9.1303 9.1303 9.2330 9.2330 9.2406 9.2406 9.2888 9.2888 9.5298 9.5298 9.7454 9.7454 9.8170 9.8170 9.8889 9.8889 10.0286 10.0286 10.1761 10.1761 10.3071 10.3071 10.6929 10.6929 10.7035 10.7035 10.7959 10.7959 10.9568 10.9568 11.0000 11.0000 11.0509 11.0509 11.0811 11.0811 11.1439 11.1439 11.2123 11.2123 11.2311 11.2311 12.5842 12.5842 12.7331 12.7331 12.7620 12.7620 12.8062 12.8062 12.8403 12.8403 12.8691 12.8691 12.9020 12.9020 13.0539 13.0539 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 0.9765 0.9765 0.6339 0.6339 0.0394 0.0394 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 11675 PWs) bands (ev): -68.3656 -68.3656 -68.3618 -68.3618 -68.3594 -68.3594 -68.3588 -68.3588 -38.1323 -38.1323 -38.1318 -38.1318 -38.1168 -38.1168 -38.1068 -38.1068 -36.9470 -36.9470 -36.9377 -36.9377 -36.9336 -36.9336 -36.9256 -36.9256 -36.9133 -36.9133 -36.9069 -36.9069 -36.8878 -36.8878 -36.8685 -36.8685 -8.6199 -8.6199 -8.3267 -8.3267 -8.1385 -8.1385 -8.0835 -8.0835 -7.8785 -7.8785 -7.8267 -7.8267 -7.7970 -7.7970 -7.7902 -7.7902 3.8658 3.8658 4.1782 4.1782 4.3338 4.3338 4.5667 4.5667 4.7010 4.7010 4.8628 4.8628 4.9455 4.9455 5.0474 5.0474 5.1628 5.1628 5.4150 5.4150 5.4595 5.4595 5.5524 5.5524 5.7584 5.7584 5.9195 5.9195 5.9367 5.9367 6.0384 6.0384 6.0480 6.0480 6.1701 6.1701 6.4450 6.4450 6.6457 6.6457 6.9261 6.9261 7.1945 7.1945 7.2632 7.2632 7.3789 7.3789 9.1070 9.1070 9.1327 9.1327 9.1892 9.1892 9.2427 9.2427 9.3032 9.3032 9.4221 9.4221 9.6683 9.6683 9.7464 9.7464 9.8766 9.8766 9.9301 9.9301 10.3256 10.3256 10.4124 10.4124 10.4847 10.4847 10.6876 10.6876 10.8650 10.8650 10.9955 10.9955 11.0336 11.0336 11.0519 11.0519 11.1603 11.1603 11.2389 11.2389 11.2595 11.2595 11.3047 11.3047 12.4239 12.4239 12.5828 12.5828 12.6382 12.6382 12.6662 12.6662 12.8981 12.8981 12.9152 12.9152 12.9580 12.9580 13.0204 13.0204 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 0.7074 0.7074 0.1279 0.1279 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 11722 PWs) bands (ev): -68.3663 -68.3663 -68.3659 -68.3659 -68.3608 -68.3608 -68.3603 -68.3603 -38.1322 -38.1322 -38.1319 -38.1319 -38.1137 -38.1137 -38.1099 -38.1099 -36.9461 -36.9461 -36.9381 -36.9381 -36.9292 -36.9292 -36.9264 -36.9264 -36.9145 -36.9145 -36.9094 -36.9094 -36.8863 -36.8863 -36.8711 -36.8711 -8.5092 -8.5092 -8.4438 -8.4438 -8.1532 -8.1532 -7.9868 -7.9868 -7.9586 -7.9586 -7.8392 -7.8392 -7.7894 -7.7894 -7.7884 -7.7884 4.0448 4.0448 4.0495 4.0495 4.3799 4.3799 4.4287 4.4287 4.7168 4.7168 4.9379 4.9379 5.1844 5.1844 5.1871 5.1871 5.2134 5.2134 5.2356 5.2356 5.4239 5.4239 5.5408 5.5408 5.7109 5.7109 5.7482 5.7482 5.9873 5.9873 6.0159 6.0159 6.0525 6.0525 6.2836 6.2836 6.4715 6.4715 6.6506 6.6506 6.6654 6.6654 6.9332 6.9332 7.3657 7.3657 7.6166 7.6166 9.1004 9.1004 9.1421 9.1421 9.1786 9.1786 9.2047 9.2047 9.3333 9.3333 9.3647 9.3647 9.7017 9.7017 9.7620 9.7620 9.7965 9.7965 9.8351 9.8351 10.2760 10.2760 10.4378 10.4378 10.5607 10.5607 10.5915 10.5915 10.9067 10.9067 11.0161 11.0161 11.0531 11.0531 11.0769 11.0769 11.2087 11.2087 11.2514 11.2514 11.2636 11.2636 11.3029 11.3029 12.3193 12.3193 12.3876 12.3876 12.5659 12.5659 12.5699 12.5699 12.9562 12.9562 12.9638 12.9638 12.9686 12.9686 13.0682 13.0682 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 0.9994 0.9994 0.3461 0.3461 0.0337 0.0337 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.0075 ev ! total energy = -1324.10462999 Ry Harris-Foulkes estimate = -1324.10462999 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -601.98556231 Ry hartree contribution = 387.24743026 Ry xc contribution = -238.98189772 Ry ewald contribution = -870.38236943 Ry smearing contrib. (-TS) = -0.00223079 Ry convergence has been achieved in 22 iterations Writing output data file Mn2CuO4.save init_run : 5.10s CPU 5.26s WALL ( 1 calls) electrons : 290.18s CPU 292.52s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 4.82s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 248.66s CPU 250.57s WALL ( 22 calls) sum_band : 39.24s CPU 39.59s WALL ( 22 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.12s CPU 0.12s WALL ( 23 calls) newd : 1.97s CPU 2.00s WALL ( 23 calls) mix_rho : 0.17s CPU 0.18s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.93s WALL ( 855 calls) cegterg : 237.34s CPU 238.80s WALL ( 418 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.62s WALL ( 418 calls) addusdens : 0.88s CPU 0.88s WALL ( 22 calls) Called by *egterg: h_psi : 158.72s CPU 159.75s WALL ( 1228 calls) s_psi : 12.45s CPU 12.46s WALL ( 1228 calls) g_psi : 0.34s CPU 0.34s WALL ( 791 calls) cdiaghg : 34.06s CPU 34.53s WALL ( 1209 calls) cegterg:over : 10.94s CPU 10.96s WALL ( 791 calls) cegterg:upda : 8.68s CPU 8.69s WALL ( 791 calls) cegterg:last : 4.55s CPU 4.52s WALL ( 418 calls) cdiaghg:chol : 2.20s CPU 2.19s WALL ( 1209 calls) cdiaghg:inve : 1.53s CPU 1.59s WALL ( 1209 calls) cdiaghg:para : 2.82s CPU 2.90s WALL ( 2418 calls) Called by h_psi: h_psi:vloc : 128.37s CPU 129.34s WALL ( 1228 calls) h_psi:vnl : 29.46s CPU 29.52s WALL ( 1228 calls) add_vuspsi : 15.28s CPU 15.25s WALL ( 1228 calls) General routines calbec : 20.30s CPU 20.37s WALL ( 1646 calls) fft : 0.23s CPU 0.26s WALL ( 697 calls) ffts : 0.06s CPU 0.07s WALL ( 180 calls) fftw : 148.35s CPU 149.61s WALL ( 725856 calls) interpolate : 0.14s CPU 0.14s WALL ( 180 calls) Parallel routines fft_scatter : 44.99s CPU 45.62s WALL ( 726733 calls) PWSCF : 5m 1.60s CPU 5m 5.97s WALL This run was terminated on: 17:57:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=