Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:15:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 20 2396 2396 350 Max 72 72 21 2400 2400 352 Sum 2575 2575 721 86307 86307 12627 bravais-lattice index = 14 lattice parameter (alat) = 10.8042 a.u. unit-cell volume = 891.7788 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 1 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.804153 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Co 17.00 58.93320 Co( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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 =( 0.7500000 ) ( 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: 86307 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 616, 122) NL pseudopotentials 0.96 Mb ( 308, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2398) G-vector shells 0.00 Mb ( 561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.59 Mb ( 616, 488) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 0.76 Mb ( 204, 2, 122) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 101.99826, renormalised to 102.00000 Starting wfc are 120 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 16.6 secs total energy = -1683.81648490 Ry Harris-Foulkes estimate = -1685.54252738 Ry estimated scf accuracy < 2.12591957 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.7 secs total energy = -1683.69232063 Ry Harris-Foulkes estimate = -1690.05232801 Ry estimated scf accuracy < 26.27434808 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.8 total cpu time spent up to now is 39.4 secs total energy = -1683.60498589 Ry Harris-Foulkes estimate = -1686.08943423 Ry estimated scf accuracy < 20.94543565 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.2 total cpu time spent up to now is 48.2 secs total energy = -1684.42418557 Ry Harris-Foulkes estimate = -1685.72955910 Ry estimated scf accuracy < 10.45970308 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.2 total cpu time spent up to now is 56.3 secs total energy = -1684.30010881 Ry Harris-Foulkes estimate = -1685.71912442 Ry estimated scf accuracy < 26.33105216 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.9 secs total energy = -1685.26721897 Ry Harris-Foulkes estimate = -1685.29167122 Ry estimated scf accuracy < 6.72933307 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 72.3 secs total energy = -1685.20710732 Ry Harris-Foulkes estimate = -1685.29176871 Ry estimated scf accuracy < 6.77896373 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 79.7 secs total energy = -1685.10431956 Ry Harris-Foulkes estimate = -1685.21576031 Ry estimated scf accuracy < 4.74551415 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 87.1 secs total energy = -1685.12832417 Ry Harris-Foulkes estimate = -1685.12868021 Ry estimated scf accuracy < 0.90950492 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 1.0 total cpu time spent up to now is 94.5 secs total energy = -1685.18289237 Ry Harris-Foulkes estimate = -1685.12843837 Ry estimated scf accuracy < 0.87638198 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 101.9 secs total energy = -1685.03597601 Ry Harris-Foulkes estimate = -1685.22873036 Ry estimated scf accuracy < 5.05021863 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 109.3 secs total energy = -1685.13149909 Ry Harris-Foulkes estimate = -1685.12362536 Ry estimated scf accuracy < 0.44180568 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 116.7 secs total energy = -1685.04060096 Ry Harris-Foulkes estimate = -1685.13502129 Ry estimated scf accuracy < 1.55228662 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 124.1 secs total energy = -1685.01057495 Ry Harris-Foulkes estimate = -1685.19297296 Ry estimated scf accuracy < 4.05761196 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 131.5 secs total energy = -1685.14555755 Ry Harris-Foulkes estimate = -1685.15285105 Ry estimated scf accuracy < 3.27586730 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 138.8 secs total energy = -1685.09609266 Ry Harris-Foulkes estimate = -1685.14650548 Ry estimated scf accuracy < 2.74447616 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 146.2 secs total energy = -1685.07049145 Ry Harris-Foulkes estimate = -1685.18106586 Ry estimated scf accuracy < 3.15338876 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 153.6 secs total energy = -1685.08574234 Ry Harris-Foulkes estimate = -1685.12959335 Ry estimated scf accuracy < 1.12332338 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 161.0 secs total energy = -1685.12907727 Ry Harris-Foulkes estimate = -1685.13317378 Ry estimated scf accuracy < 1.27096583 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 168.4 secs total energy = -1685.11960301 Ry Harris-Foulkes estimate = -1685.12992466 Ry estimated scf accuracy < 1.04080626 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 175.8 secs total energy = -1685.11474905 Ry Harris-Foulkes estimate = -1685.12186322 Ry estimated scf accuracy < 0.31567405 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 183.2 secs total energy = -1685.11895505 Ry Harris-Foulkes estimate = -1685.11907249 Ry estimated scf accuracy < 0.01927730 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 1.0 total cpu time spent up to now is 190.5 secs total energy = -1685.11877002 Ry Harris-Foulkes estimate = -1685.11902687 Ry estimated scf accuracy < 0.01959918 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 1.0 total cpu time spent up to now is 197.9 secs total energy = -1685.11881659 Ry Harris-Foulkes estimate = -1685.11888296 Ry estimated scf accuracy < 0.00225888 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 205.3 secs total energy = -1685.11879344 Ry Harris-Foulkes estimate = -1685.11885635 Ry estimated scf accuracy < 0.00025615 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.2 total cpu time spent up to now is 212.8 secs total energy = -1685.11879866 Ry Harris-Foulkes estimate = -1685.11888403 Ry estimated scf accuracy < 0.00244725 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 220.2 secs total energy = -1685.11881326 Ry Harris-Foulkes estimate = -1685.11885985 Ry estimated scf accuracy < 0.00219102 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 227.6 secs total energy = -1685.11882615 Ry Harris-Foulkes estimate = -1685.11883734 Ry estimated scf accuracy < 0.00055097 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 235.0 secs total energy = -1685.11883205 Ry Harris-Foulkes estimate = -1685.11883232 Ry estimated scf accuracy < 0.00000412 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-09, avg # of iterations = 1.1 total cpu time spent up to now is 242.4 secs total energy = -1685.11883215 Ry Harris-Foulkes estimate = -1685.11883227 Ry estimated scf accuracy < 0.00000046 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 1.1 total cpu time spent up to now is 249.8 secs total energy = -1685.11883218 Ry Harris-Foulkes estimate = -1685.11883225 Ry estimated scf accuracy < 0.00000105 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 257.2 secs total energy = -1685.11883220 Ry Harris-Foulkes estimate = -1685.11883224 Ry estimated scf accuracy < 0.00000031 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 264.6 secs total energy = -1685.11883222 Ry Harris-Foulkes estimate = -1685.11883222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.1 total cpu time spent up to now is 272.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10849 PWs) bands (ev): -84.0810 -84.0810 -84.0744 -84.0744 -84.0744 -84.0744 -84.0744 -84.0744 -83.8855 -83.8855 -83.8853 -83.8853 -49.7567 -49.7567 -49.7536 -49.7536 -49.7536 -49.7536 -49.7320 -49.7320 -49.5688 -49.5688 -49.5672 -49.5672 -48.0810 -48.0810 -48.0692 -48.0692 -48.0432 -48.0432 -48.0432 -48.0432 -47.9631 -47.9631 -47.9631 -47.9631 -47.9493 -47.9493 -47.9493 -47.9493 -47.8354 -47.8354 -47.8354 -47.8354 -47.8334 -47.8334 -47.8334 -47.8334 2.2055 2.2055 4.9601 4.9601 5.4508 5.4508 5.4655 5.4655 5.4655 5.4655 5.8997 5.8997 5.8997 5.8997 5.9819 5.9819 5.9905 5.9905 5.9905 5.9905 6.4039 6.4039 6.4039 6.4039 6.5956 6.5956 6.5956 6.5956 6.6426 6.6426 6.6426 6.6426 6.7067 6.7067 6.7389 6.7389 6.8160 6.8160 6.8160 6.8160 6.9849 6.9849 6.9849 6.9849 7.0676 7.0676 7.1135 7.1135 7.1192 7.1192 7.1192 7.1192 7.2682 7.2682 7.2682 7.2682 7.4930 7.4930 7.5266 7.5266 7.5267 7.5267 8.4577 8.4577 9.7549 9.7549 9.7549 9.7549 9.7584 9.7584 10.8362 10.8362 11.4942 11.4942 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 0.9972 0.9972 0.9237 0.9237 0.8885 0.8885 0.8884 0.8884 0.0001 0.0001 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 0.0000 0.2449 ( 10780 PWs) bands (ev): -84.0803 -84.0803 -84.0743 -84.0743 -84.0734 -84.0734 -84.0734 -84.0734 -83.8850 -83.8850 -83.8843 -83.8843 -49.7559 -49.7559 -49.7533 -49.7533 -49.7523 -49.7523 -49.7334 -49.7334 -49.5684 -49.5684 -49.5671 -49.5671 -48.0789 -48.0789 -48.0677 -48.0677 -48.0459 -48.0459 -48.0428 -48.0428 -47.9633 -47.9633 -47.9619 -47.9619 -47.9507 -47.9507 -47.9491 -47.9491 -47.8352 -47.8352 -47.8350 -47.8350 -47.8334 -47.8334 -47.8333 -47.8333 2.4865 2.4865 5.0100 5.0100 5.4582 5.4582 5.5071 5.5071 5.5121 5.5121 5.7739 5.7739 5.9671 5.9671 6.0092 6.0092 6.0334 6.0334 6.0432 6.0432 6.3851 6.3851 6.4211 6.4211 6.5136 6.5136 6.5799 6.5799 6.5800 6.5800 6.6081 6.6081 6.6246 6.6246 6.7497 6.7497 6.8059 6.8059 6.8091 6.8091 6.8987 6.8987 6.9896 6.9896 7.0285 7.0285 7.0763 7.0763 7.1132 7.1132 7.1390 7.1390 7.2051 7.2051 7.2167 7.2167 7.3599 7.3599 7.3772 7.3772 7.5177 7.5177 7.9026 7.9026 8.8385 8.8385 9.7022 9.7022 9.7073 9.7073 11.0041 11.0041 11.3832 11.3911 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 0.9998 0.9998 0.9947 0.9947 0.9252 0.9252 0.6495 0.6495 0.0142 0.0142 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 k = 0.0000 0.0000 0.4899 ( 10765 PWs) bands (ev): -84.0790 -84.0790 -84.0750 -84.0750 -84.0734 -84.0734 -84.0734 -84.0734 -83.8849 -83.8849 -83.8841 -83.8841 -49.7553 -49.7553 -49.7532 -49.7532 -49.7493 -49.7493 -49.7366 -49.7366 -49.5681 -49.5681 -49.5674 -49.5674 -48.0763 -48.0763 -48.0623 -48.0623 -48.0534 -48.0534 -48.0421 -48.0421 -47.9640 -47.9640 -47.9587 -47.9587 -47.9544 -47.9544 -47.9491 -47.9491 -47.8351 -47.8351 -47.8345 -47.8345 -47.8340 -47.8340 -47.8333 -47.8333 3.2689 3.2689 4.5610 4.5610 5.4395 5.4395 5.5916 5.5916 5.5939 5.5939 5.6627 5.6627 6.0927 6.0927 6.1065 6.1065 6.1599 6.1599 6.1750 6.1750 6.2059 6.2059 6.2926 6.2926 6.2935 6.2935 6.3400 6.3400 6.4590 6.4590 6.5226 6.5226 6.6683 6.6683 6.7005 6.7005 6.8109 6.8109 6.8218 6.8218 6.8829 6.8829 6.9261 6.9261 6.9447 6.9447 7.0177 7.0177 7.0600 7.0600 7.0899 7.0899 7.1698 7.1698 7.1770 7.1770 7.2090 7.2090 7.2433 7.2433 7.2534 7.2534 7.5171 7.5171 8.6949 8.6949 9.5685 9.5685 9.5843 9.5843 10.5914 10.5914 10.6620 10.6627 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 0.9999 0.9999 0.9984 0.9984 0.9856 0.9856 0.1615 0.1615 0.1022 0.1022 0.0107 0.0107 0.0009 0.0009 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 k = 0.0000 0.2309-0.0816 ( 10780 PWs) bands (ev): -84.0803 -84.0803 -84.0743 -84.0743 -84.0734 -84.0734 -84.0734 -84.0734 -83.8850 -83.8850 -83.8843 -83.8843 -49.7559 -49.7559 -49.7533 -49.7533 -49.7523 -49.7523 -49.7334 -49.7334 -49.5684 -49.5684 -49.5671 -49.5671 -48.0789 -48.0789 -48.0677 -48.0677 -48.0459 -48.0459 -48.0428 -48.0428 -47.9633 -47.9633 -47.9619 -47.9619 -47.9507 -47.9507 -47.9491 -47.9491 -47.8352 -47.8352 -47.8350 -47.8350 -47.8334 -47.8334 -47.8333 -47.8333 2.4865 2.4865 5.0100 5.0100 5.4582 5.4582 5.5071 5.5071 5.5121 5.5121 5.7739 5.7739 5.9671 5.9671 6.0092 6.0092 6.0334 6.0334 6.0432 6.0432 6.3851 6.3851 6.4211 6.4211 6.5136 6.5136 6.5799 6.5799 6.5800 6.5800 6.6081 6.6081 6.6246 6.6246 6.7497 6.7497 6.8059 6.8059 6.8091 6.8091 6.8987 6.8987 6.9896 6.9896 7.0285 7.0285 7.0763 7.0763 7.1132 7.1132 7.1390 7.1390 7.2051 7.2051 7.2167 7.2167 7.3599 7.3599 7.3772 7.3772 7.5177 7.5177 7.9026 7.9026 8.8385 8.8385 9.7022 9.7022 9.7073 9.7073 11.0041 11.0041 11.3851 11.3958 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 0.9998 0.9998 0.9947 0.9947 0.9251 0.9251 0.6495 0.6495 0.0142 0.0142 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 k = 0.0000 0.2309 0.1633 ( 10794 PWs) bands (ev): -84.0797 -84.0797 -84.0749 -84.0749 -84.0736 -84.0736 -84.0736 -84.0736 -83.8848 -83.8848 -83.8847 -83.8847 -49.7557 -49.7557 -49.7535 -49.7535 -49.7519 -49.7519 -49.7339 -49.7339 -49.5685 -49.5685 -49.5671 -49.5671 -48.0780 -48.0780 -48.0678 -48.0678 -48.0450 -48.0450 -48.0443 -48.0443 -47.9625 -47.9625 -47.9625 -47.9625 -47.9501 -47.9501 -47.9501 -47.9501 -47.8352 -47.8352 -47.8350 -47.8350 -47.8335 -47.8335 -47.8334 -47.8334 2.5804 2.5804 5.0636 5.0636 5.3878 5.3878 5.5517 5.5517 5.5676 5.5676 5.7924 5.7924 5.9795 5.9795 6.0126 6.0126 6.0379 6.0379 6.0679 6.0679 6.3614 6.3614 6.3951 6.3951 6.4612 6.4612 6.5456 6.5456 6.5616 6.5616 6.6129 6.6129 6.6158 6.6158 6.7346 6.7346 6.8024 6.8024 6.8324 6.8324 6.8549 6.8549 6.9975 6.9975 7.0188 7.0188 7.0702 7.0702 7.1231 7.1231 7.1263 7.1263 7.1771 7.1771 7.2514 7.2514 7.3483 7.3483 7.3519 7.3519 7.3767 7.3767 8.1664 8.1664 8.9876 8.9876 8.9964 8.9964 9.0839 9.0839 9.6685 9.6685 12.4277 12.4277 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 0.9966 0.9966 0.8571 0.8571 0.8257 0.8257 0.1012 0.1012 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 10786 PWs) bands (ev): -84.0790 -84.0790 -84.0753 -84.0753 -84.0737 -84.0737 -84.0737 -84.0737 -83.8849 -83.8849 -83.8846 -83.8846 -49.7552 -49.7552 -49.7536 -49.7536 -49.7490 -49.7490 -49.7370 -49.7370 -49.5682 -49.5682 -49.5674 -49.5674 -48.0752 -48.0752 -48.0649 -48.0649 -48.0506 -48.0506 -48.0435 -48.0435 -47.9634 -47.9634 -47.9600 -47.9600 -47.9531 -47.9531 -47.9499 -47.9499 -47.8352 -47.8352 -47.8347 -47.8347 -47.8339 -47.8339 -47.8334 -47.8334 3.2045 3.2045 4.9796 4.9796 5.3422 5.3422 5.5603 5.5603 5.6631 5.6631 5.6920 5.6920 6.0278 6.0278 6.0786 6.0786 6.1158 6.1158 6.2005 6.2005 6.2488 6.2488 6.2937 6.2937 6.3099 6.3099 6.3377 6.3377 6.4675 6.4675 6.4837 6.4837 6.6181 6.6181 6.6771 6.6771 6.7491 6.7491 6.8157 6.8157 6.8512 6.8512 6.9507 6.9507 6.9941 6.9941 7.0405 7.0405 7.0927 7.0927 7.1144 7.1144 7.1457 7.1457 7.1597 7.1597 7.1898 7.1898 7.2308 7.2308 7.3578 7.3578 7.5437 7.5437 8.1728 8.1728 8.8187 8.8187 8.8918 8.8918 10.4859 10.4859 11.8761 11.8761 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 0.9996 0.9996 0.9824 0.9824 0.9190 0.9190 0.5311 0.5311 0.2890 0.2890 0.0426 0.0426 0.0022 0.0022 0.0000 0.0000 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 ( 10771 PWs) bands (ev): -84.0786 -84.0786 -84.0759 -84.0759 -84.0734 -84.0734 -84.0732 -84.0732 -83.8849 -83.8849 -83.8843 -83.8843 -49.7550 -49.7550 -49.7534 -49.7534 -49.7474 -49.7474 -49.7387 -49.7387 -49.5680 -49.5680 -49.5675 -49.5675 -48.0746 -48.0746 -48.0600 -48.0600 -48.0562 -48.0562 -48.0429 -48.0429 -47.9639 -47.9639 -47.9572 -47.9572 -47.9561 -47.9561 -47.9496 -47.9496 -47.8352 -47.8352 -47.8344 -47.8344 -47.8342 -47.8342 -47.8333 -47.8333 3.7741 3.7741 4.4579 4.4579 5.3331 5.3331 5.5055 5.5055 5.6811 5.6811 5.7694 5.7694 6.0128 6.0128 6.0868 6.0868 6.1312 6.1312 6.1646 6.1646 6.1870 6.1870 6.2002 6.2002 6.2871 6.2871 6.3531 6.3531 6.4022 6.4022 6.4919 6.4919 6.6438 6.6438 6.6853 6.6853 6.7639 6.7639 6.8281 6.8281 6.8655 6.8655 6.9586 6.9586 7.0002 7.0002 7.0246 7.0246 7.0548 7.0548 7.0755 7.0755 7.1214 7.1214 7.1619 7.1619 7.1798 7.1798 7.1940 7.1940 7.2264 7.2264 7.3767 7.3767 7.8778 7.8778 8.8657 8.8657 9.1044 9.1044 11.2807 11.2807 11.5526 11.5526 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 0.9999 0.9999 0.9989 0.9989 0.9950 0.9950 0.8717 0.8717 0.2567 0.2567 0.0846 0.0846 0.0315 0.0315 0.0030 0.0030 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 ( 10763 PWs) bands (ev): -84.0794 -84.0794 -84.0743 -84.0743 -84.0737 -84.0737 -84.0733 -84.0733 -83.8850 -83.8850 -83.8839 -83.8839 -49.7554 -49.7554 -49.7534 -49.7534 -49.7501 -49.7501 -49.7357 -49.7357 -49.5681 -49.5681 -49.5673 -49.5673 -48.0766 -48.0766 -48.0654 -48.0654 -48.0496 -48.0496 -48.0428 -48.0428 -47.9635 -47.9635 -47.9604 -47.9604 -47.9525 -47.9525 -47.9494 -47.9494 -47.8351 -47.8351 -47.8346 -47.8346 -47.8338 -47.8338 -47.8334 -47.8334 2.9409 2.9409 5.0517 5.0517 5.3445 5.3445 5.5684 5.5684 5.6214 5.6214 5.6344 5.6344 6.0236 6.0236 6.0689 6.0689 6.0941 6.0941 6.1497 6.1497 6.2664 6.2664 6.3551 6.3551 6.4019 6.4019 6.4342 6.4342 6.5218 6.5218 6.5565 6.5565 6.5988 6.5988 6.6549 6.6549 6.7589 6.7589 6.7949 6.7949 6.8305 6.8305 6.9987 6.9987 7.0552 7.0552 7.0950 7.0950 7.1059 7.1059 7.1320 7.1320 7.1480 7.1480 7.1595 7.1595 7.1753 7.1753 7.3068 7.3068 7.4299 7.4299 7.6965 7.6965 7.8868 7.8868 9.1881 9.1881 9.9409 9.9409 10.9003 10.9003 10.9769 10.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9792 0.9792 0.9548 0.9548 0.7567 0.7567 0.4886 0.4886 0.2914 0.2914 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 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 ( 10765 PWs) bands (ev): -84.0790 -84.0790 -84.0750 -84.0750 -84.0734 -84.0734 -84.0734 -84.0734 -83.8849 -83.8849 -83.8841 -83.8841 -49.7553 -49.7553 -49.7532 -49.7532 -49.7493 -49.7493 -49.7366 -49.7366 -49.5681 -49.5681 -49.5674 -49.5674 -48.0763 -48.0763 -48.0623 -48.0623 -48.0534 -48.0534 -48.0421 -48.0421 -47.9640 -47.9640 -47.9587 -47.9587 -47.9544 -47.9544 -47.9491 -47.9491 -47.8351 -47.8351 -47.8345 -47.8345 -47.8340 -47.8340 -47.8333 -47.8333 3.2689 3.2689 4.5610 4.5610 5.4396 5.4396 5.5916 5.5916 5.5939 5.5939 5.6627 5.6627 6.0927 6.0927 6.1064 6.1064 6.1599 6.1599 6.1750 6.1750 6.2059 6.2059 6.2926 6.2926 6.2935 6.2935 6.3400 6.3400 6.4590 6.4590 6.5226 6.5226 6.6683 6.6683 6.7005 6.7005 6.8109 6.8109 6.8218 6.8218 6.8829 6.8829 6.9261 6.9261 6.9448 6.9448 7.0177 7.0177 7.0600 7.0600 7.0899 7.0899 7.1698 7.1698 7.1770 7.1770 7.2090 7.2090 7.2433 7.2433 7.2534 7.2534 7.5171 7.5171 8.6949 8.6949 9.5685 9.5685 9.5843 9.5843 10.5914 10.5916 10.6625 10.6665 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 0.9999 0.9999 0.9984 0.9984 0.9856 0.9856 0.1615 0.1615 0.1022 0.1022 0.0107 0.0107 0.0009 0.0009 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 k = 0.0000 0.4619 0.0816 ( 10786 PWs) bands (ev): -84.0790 -84.0790 -84.0753 -84.0753 -84.0737 -84.0737 -84.0737 -84.0737 -83.8849 -83.8849 -83.8846 -83.8846 -49.7552 -49.7552 -49.7536 -49.7536 -49.7490 -49.7490 -49.7370 -49.7370 -49.5682 -49.5682 -49.5674 -49.5674 -48.0752 -48.0752 -48.0649 -48.0649 -48.0506 -48.0506 -48.0435 -48.0435 -47.9634 -47.9634 -47.9600 -47.9600 -47.9531 -47.9531 -47.9499 -47.9499 -47.8352 -47.8352 -47.8347 -47.8347 -47.8339 -47.8339 -47.8334 -47.8334 3.2045 3.2045 4.9796 4.9796 5.3422 5.3422 5.5603 5.5603 5.6631 5.6631 5.6920 5.6920 6.0278 6.0278 6.0786 6.0786 6.1158 6.1158 6.2005 6.2005 6.2487 6.2487 6.2937 6.2937 6.3099 6.3099 6.3377 6.3377 6.4675 6.4675 6.4837 6.4837 6.6181 6.6181 6.6771 6.6771 6.7491 6.7491 6.8157 6.8157 6.8512 6.8512 6.9507 6.9507 6.9941 6.9941 7.0405 7.0405 7.0927 7.0927 7.1144 7.1144 7.1457 7.1457 7.1597 7.1597 7.1898 7.1898 7.2308 7.2308 7.3578 7.3578 7.5437 7.5437 8.1728 8.1728 8.8187 8.8187 8.8918 8.8918 10.4859 10.4859 11.8761 11.8761 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 0.9996 0.9996 0.9824 0.9824 0.9190 0.9190 0.5311 0.5311 0.2890 0.2890 0.0426 0.0426 0.0022 0.0022 0.0000 0.0000 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 ( 10762 PWs) bands (ev): -84.0778 -84.0778 -84.0760 -84.0760 -84.0735 -84.0735 -84.0735 -84.0735 -83.8846 -83.8846 -83.8844 -83.8844 -49.7547 -49.7547 -49.7539 -49.7539 -49.7464 -49.7464 -49.7394 -49.7394 -49.5680 -49.5680 -49.5675 -49.5675 -48.0715 -48.0715 -48.0669 -48.0669 -48.0481 -48.0481 -48.0471 -48.0471 -47.9616 -47.9616 -47.9615 -47.9615 -47.9519 -47.9519 -47.9519 -47.9519 -47.8349 -47.8349 -47.8348 -47.8348 -47.8337 -47.8337 -47.8336 -47.8336 3.6386 3.6386 4.9302 4.9302 5.3377 5.3377 5.5830 5.5830 5.8197 5.8197 5.8549 5.8549 5.9313 5.9313 6.0502 6.0502 6.1521 6.1521 6.1729 6.1729 6.2298 6.2298 6.2432 6.2432 6.2950 6.2950 6.3013 6.3013 6.3186 6.3186 6.3488 6.3488 6.5931 6.5931 6.6092 6.6092 6.7454 6.7454 6.8277 6.8277 6.9107 6.9107 6.9361 6.9361 6.9423 6.9423 6.9643 6.9643 7.0513 7.0513 7.0599 7.0599 7.0693 7.0693 7.1321 7.1321 7.1806 7.1806 7.1832 7.1832 7.2340 7.2340 7.4605 7.4605 8.4906 8.4906 8.5031 8.5031 8.5860 8.5860 8.6930 8.6930 13.6088 13.6088 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 0.9991 0.9991 0.9984 0.9984 0.9968 0.9968 0.7550 0.7550 0.0804 0.0804 0.0673 0.0673 0.0017 0.0017 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 ( 10754 PWs) bands (ev): -84.0772 -84.0772 -84.0766 -84.0766 -84.0735 -84.0735 -84.0733 -84.0733 -83.8844 -83.8844 -83.8844 -83.8844 -49.7546 -49.7546 -49.7538 -49.7538 -49.7441 -49.7441 -49.7418 -49.7418 -49.5678 -49.5678 -49.5677 -49.5677 -48.0717 -48.0717 -48.0637 -48.0637 -48.0530 -48.0530 -48.0449 -48.0449 -47.9630 -47.9630 -47.9588 -47.9588 -47.9546 -47.9546 -47.9507 -47.9507 -47.8351 -47.8351 -47.8345 -47.8345 -47.8340 -47.8340 -47.8334 -47.8334 4.3332 4.3332 4.4913 4.4913 5.0799 5.0799 5.4943 5.4943 5.8552 5.8552 5.9181 5.9181 5.9469 5.9469 5.9915 5.9915 6.0285 6.0285 6.0641 6.0641 6.1880 6.1880 6.2439 6.2439 6.2896 6.2896 6.3237 6.3237 6.4009 6.4009 6.4847 6.4847 6.5289 6.5289 6.6008 6.6008 6.7311 6.7311 6.7832 6.7832 6.9171 6.9171 6.9639 6.9639 6.9801 6.9801 6.9974 6.9974 7.0136 7.0136 7.0652 7.0652 7.0794 7.0794 7.1142 7.1142 7.1909 7.1909 7.2150 7.2150 7.2301 7.2301 7.2860 7.2860 7.5410 7.5410 8.5820 8.5820 8.6489 8.6489 10.2839 10.2839 13.1578 13.1578 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 0.9999 0.9999 0.9976 0.9976 0.9933 0.9933 0.9202 0.9202 0.0392 0.0392 0.0069 0.0069 0.0023 0.0023 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 ( 10771 PWs) bands (ev): -84.0786 -84.0786 -84.0759 -84.0759 -84.0734 -84.0734 -84.0732 -84.0732 -83.8849 -83.8849 -83.8843 -83.8843 -49.7550 -49.7550 -49.7534 -49.7534 -49.7474 -49.7474 -49.7387 -49.7387 -49.5680 -49.5680 -49.5675 -49.5675 -48.0746 -48.0746 -48.0600 -48.0600 -48.0562 -48.0562 -48.0429 -48.0429 -47.9639 -47.9639 -47.9572 -47.9572 -47.9561 -47.9561 -47.9496 -47.9496 -47.8352 -47.8352 -47.8344 -47.8344 -47.8342 -47.8342 -47.8333 -47.8333 3.7741 3.7741 4.4579 4.4579 5.3331 5.3331 5.5055 5.5055 5.6811 5.6811 5.7694 5.7694 6.0128 6.0128 6.0868 6.0868 6.1312 6.1312 6.1646 6.1646 6.1870 6.1870 6.2002 6.2002 6.2871 6.2871 6.3531 6.3531 6.4022 6.4022 6.4919 6.4919 6.6438 6.6438 6.6853 6.6853 6.7639 6.7639 6.8281 6.8281 6.8655 6.8655 6.9586 6.9586 7.0002 7.0002 7.0246 7.0246 7.0548 7.0548 7.0755 7.0755 7.1214 7.1214 7.1619 7.1619 7.1798 7.1798 7.1940 7.1940 7.2264 7.2264 7.3767 7.3767 7.8778 7.8778 8.8657 8.8657 9.1044 9.1044 11.2807 11.2807 11.5526 11.5526 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 0.9999 0.9999 0.9989 0.9989 0.9950 0.9950 0.8717 0.8717 0.2567 0.2567 0.0846 0.0846 0.0315 0.0315 0.0030 0.0030 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 ( 10786 PWs) bands (ev): -84.0790 -84.0790 -84.0753 -84.0753 -84.0737 -84.0737 -84.0737 -84.0737 -83.8849 -83.8849 -83.8846 -83.8846 -49.7552 -49.7552 -49.7536 -49.7536 -49.7490 -49.7490 -49.7370 -49.7370 -49.5682 -49.5682 -49.5674 -49.5674 -48.0752 -48.0752 -48.0649 -48.0649 -48.0506 -48.0506 -48.0435 -48.0435 -47.9634 -47.9634 -47.9600 -47.9600 -47.9531 -47.9531 -47.9499 -47.9499 -47.8352 -47.8352 -47.8347 -47.8347 -47.8339 -47.8339 -47.8334 -47.8334 3.2045 3.2045 4.9796 4.9796 5.3422 5.3422 5.5603 5.5603 5.6631 5.6631 5.6920 5.6920 6.0278 6.0278 6.0786 6.0786 6.1158 6.1158 6.2005 6.2005 6.2487 6.2487 6.2937 6.2937 6.3099 6.3099 6.3377 6.3377 6.4675 6.4675 6.4837 6.4837 6.6181 6.6181 6.6771 6.6771 6.7491 6.7491 6.8157 6.8157 6.8512 6.8512 6.9507 6.9507 6.9941 6.9941 7.0405 7.0405 7.0927 7.0927 7.1144 7.1144 7.1457 7.1457 7.1597 7.1597 7.1898 7.1898 7.2308 7.2308 7.3578 7.3578 7.5437 7.5437 8.1728 8.1728 8.8187 8.8187 8.8918 8.8918 10.4859 10.4859 11.8761 11.8761 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 0.9996 0.9996 0.9824 0.9824 0.9191 0.9191 0.5311 0.5311 0.2890 0.2890 0.0426 0.0426 0.0022 0.0022 0.0000 0.0000 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 ( 10763 PWs) bands (ev): -84.0794 -84.0794 -84.0743 -84.0743 -84.0737 -84.0737 -84.0733 -84.0733 -83.8850 -83.8850 -83.8839 -83.8839 -49.7554 -49.7554 -49.7534 -49.7534 -49.7501 -49.7501 -49.7357 -49.7357 -49.5681 -49.5681 -49.5673 -49.5673 -48.0766 -48.0766 -48.0654 -48.0654 -48.0496 -48.0496 -48.0428 -48.0428 -47.9635 -47.9635 -47.9604 -47.9604 -47.9525 -47.9525 -47.9494 -47.9494 -47.8351 -47.8351 -47.8346 -47.8346 -47.8338 -47.8338 -47.8334 -47.8334 2.9409 2.9409 5.0517 5.0517 5.3445 5.3445 5.5684 5.5684 5.6214 5.6214 5.6344 5.6344 6.0236 6.0236 6.0689 6.0689 6.0941 6.0941 6.1497 6.1497 6.2664 6.2664 6.3551 6.3551 6.4019 6.4019 6.4342 6.4342 6.5218 6.5218 6.5565 6.5565 6.5988 6.5988 6.6549 6.6549 6.7589 6.7589 6.7949 6.7949 6.8305 6.8305 6.9987 6.9987 7.0552 7.0552 7.0950 7.0950 7.1059 7.1059 7.1320 7.1320 7.1480 7.1480 7.1595 7.1595 7.1753 7.1753 7.3068 7.3068 7.4299 7.4299 7.6965 7.6965 7.8868 7.8868 9.1881 9.1881 9.9409 9.9409 10.9003 10.9003 10.9769 10.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9792 0.9792 0.9548 0.9548 0.7567 0.7567 0.4886 0.4886 0.2914 0.2914 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 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 ( 10778 PWs) bands (ev): -84.0781 -84.0781 -84.0761 -84.0761 -84.0738 -84.0738 -84.0736 -84.0736 -83.8850 -83.8850 -83.8844 -83.8844 -49.7549 -49.7549 -49.7537 -49.7537 -49.7458 -49.7458 -49.7402 -49.7402 -49.5679 -49.5679 -49.5677 -49.5677 -48.0730 -48.0730 -48.0622 -48.0622 -48.0544 -48.0544 -48.0440 -48.0440 -47.9634 -47.9634 -47.9581 -47.9581 -47.9552 -47.9552 -47.9503 -47.9503 -47.8352 -47.8352 -47.8344 -47.8344 -47.8341 -47.8341 -47.8334 -47.8334 3.9251 3.9251 4.9066 4.9066 5.0644 5.0644 5.3739 5.3739 5.7931 5.7931 5.8226 5.8226 5.9914 5.9914 6.0098 6.0098 6.0610 6.0610 6.1008 6.1008 6.1625 6.1625 6.2735 6.2735 6.3089 6.3089 6.3642 6.3642 6.4062 6.4062 6.4862 6.4862 6.5347 6.5347 6.6255 6.6255 6.7442 6.7442 6.8353 6.8353 6.8927 6.8927 6.9069 6.9069 6.9416 6.9416 7.0535 7.0535 7.0683 7.0683 7.0835 7.0835 7.0973 7.0973 7.1495 7.1495 7.1733 7.1733 7.2047 7.2047 7.2227 7.2227 7.5155 7.5155 7.6077 7.6077 7.7742 7.7742 10.1876 10.1876 10.5482 10.5482 11.2758 11.2758 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 0.9990 0.9990 0.9970 0.9970 0.9909 0.9909 0.9755 0.9755 0.4622 0.4622 0.1295 0.1295 0.0146 0.0146 0.0039 0.0039 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 ( 10771 PWs) bands (ev): -84.0786 -84.0786 -84.0759 -84.0759 -84.0734 -84.0734 -84.0732 -84.0732 -83.8849 -83.8849 -83.8843 -83.8843 -49.7550 -49.7550 -49.7534 -49.7534 -49.7474 -49.7474 -49.7387 -49.7387 -49.5680 -49.5680 -49.5675 -49.5675 -48.0746 -48.0746 -48.0600 -48.0600 -48.0562 -48.0562 -48.0429 -48.0429 -47.9639 -47.9639 -47.9572 -47.9572 -47.9561 -47.9561 -47.9496 -47.9496 -47.8352 -47.8352 -47.8344 -47.8344 -47.8342 -47.8342 -47.8333 -47.8333 3.7741 3.7741 4.4579 4.4579 5.3331 5.3331 5.5055 5.5055 5.6811 5.6811 5.7694 5.7694 6.0128 6.0128 6.0868 6.0868 6.1312 6.1312 6.1646 6.1646 6.1870 6.1870 6.2002 6.2002 6.2871 6.2871 6.3531 6.3531 6.4022 6.4022 6.4919 6.4919 6.6438 6.6438 6.6853 6.6853 6.7639 6.7639 6.8281 6.8281 6.8655 6.8655 6.9586 6.9586 7.0002 7.0002 7.0246 7.0246 7.0548 7.0548 7.0755 7.0755 7.1214 7.1214 7.1619 7.1619 7.1798 7.1798 7.1940 7.1940 7.2264 7.2264 7.3767 7.3767 7.8778 7.8778 8.8657 8.8657 9.1044 9.1044 11.2807 11.2807 11.5526 11.5526 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 0.9999 0.9999 0.9989 0.9989 0.9950 0.9950 0.8717 0.8717 0.2567 0.2567 0.0846 0.0846 0.0315 0.0315 0.0030 0.0030 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 ( 10778 PWs) bands (ev): -84.0781 -84.0781 -84.0761 -84.0761 -84.0738 -84.0738 -84.0736 -84.0736 -83.8850 -83.8850 -83.8844 -83.8844 -49.7549 -49.7549 -49.7537 -49.7537 -49.7458 -49.7458 -49.7402 -49.7402 -49.5679 -49.5679 -49.5677 -49.5677 -48.0730 -48.0730 -48.0623 -48.0623 -48.0544 -48.0544 -48.0440 -48.0440 -47.9634 -47.9634 -47.9581 -47.9581 -47.9552 -47.9552 -47.9503 -47.9503 -47.8352 -47.8352 -47.8344 -47.8344 -47.8341 -47.8341 -47.8334 -47.8334 3.9251 3.9251 4.9066 4.9066 5.0644 5.0644 5.3739 5.3739 5.7931 5.7931 5.8226 5.8226 5.9914 5.9914 6.0098 6.0098 6.0610 6.0610 6.1008 6.1008 6.1625 6.1625 6.2735 6.2735 6.3089 6.3089 6.3642 6.3642 6.4062 6.4062 6.4862 6.4862 6.5347 6.5347 6.6255 6.6255 6.7442 6.7442 6.8353 6.8353 6.8927 6.8927 6.9069 6.9069 6.9416 6.9416 7.0535 7.0535 7.0683 7.0683 7.0835 7.0835 7.0973 7.0973 7.1495 7.1495 7.1733 7.1733 7.2047 7.2047 7.2227 7.2227 7.5155 7.5155 7.6077 7.6077 7.7742 7.7742 10.1876 10.1876 10.5482 10.5482 11.2758 11.2758 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 0.9990 0.9990 0.9970 0.9970 0.9909 0.9909 0.9755 0.9755 0.4622 0.4622 0.1295 0.1295 0.0146 0.0146 0.0039 0.0039 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 ( 10754 PWs) bands (ev): -84.0772 -84.0772 -84.0766 -84.0766 -84.0735 -84.0735 -84.0733 -84.0733 -83.8844 -83.8844 -83.8844 -83.8844 -49.7546 -49.7546 -49.7538 -49.7538 -49.7441 -49.7441 -49.7418 -49.7418 -49.5678 -49.5678 -49.5677 -49.5677 -48.0717 -48.0717 -48.0637 -48.0637 -48.0530 -48.0530 -48.0449 -48.0449 -47.9630 -47.9630 -47.9588 -47.9588 -47.9546 -47.9546 -47.9507 -47.9507 -47.8351 -47.8351 -47.8345 -47.8345 -47.8340 -47.8340 -47.8334 -47.8334 4.3332 4.3332 4.4913 4.4913 5.0799 5.0799 5.4943 5.4943 5.8552 5.8552 5.9181 5.9181 5.9469 5.9469 5.9915 5.9915 6.0285 6.0285 6.0641 6.0641 6.1880 6.1880 6.2439 6.2439 6.2896 6.2896 6.3237 6.3237 6.4009 6.4009 6.4847 6.4847 6.5289 6.5289 6.6008 6.6008 6.7311 6.7311 6.7832 6.7832 6.9171 6.9171 6.9639 6.9639 6.9801 6.9801 6.9974 6.9974 7.0136 7.0136 7.0652 7.0652 7.0794 7.0794 7.1142 7.1142 7.1909 7.1909 7.2150 7.2150 7.2301 7.2301 7.2860 7.2860 7.5410 7.5410 8.5820 8.5820 8.6489 8.6489 10.2839 10.2839 13.1578 13.1578 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 0.9999 0.9999 0.9976 0.9976 0.9933 0.9933 0.9202 0.9202 0.0392 0.0392 0.0069 0.0069 0.0023 0.0023 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 7.1474 ev ! total energy = -1685.11883221 Ry Harris-Foulkes estimate = -1685.11883222 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1201.96479735 Ry hartree contribution = 624.43433729 Ry xc contribution = -172.35871444 Ry ewald contribution = -935.22677766 Ry smearing contrib. (-TS) = -0.00288006 Ry convergence has been achieved in 34 iterations Writing output data file Co.save init_run : 2.99s CPU 3.34s WALL ( 1 calls) electrons : 258.88s CPU 268.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.90s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 222.16s CPU 231.16s WALL ( 34 calls) sum_band : 36.26s CPU 36.61s WALL ( 34 calls) v_of_rho : 0.21s CPU 0.19s WALL ( 35 calls) v_h : 0.02s CPU 0.01s WALL ( 35 calls) v_xc : 0.20s CPU 0.18s WALL ( 35 calls) mix_rho : 0.21s CPU 0.22s WALL ( 34 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.82s WALL ( 1311 calls) cegterg : 209.17s CPU 216.15s WALL ( 646 calls) Called by sum_band: Called by *egterg: h_psi : 165.41s CPU 167.48s WALL ( 1505 calls) g_psi : 0.31s CPU 0.35s WALL ( 840 calls) cdiaghg : 21.72s CPU 22.26s WALL ( 1486 calls) cegterg:over : 8.78s CPU 8.77s WALL ( 840 calls) cegterg:upda : 5.90s CPU 5.87s WALL ( 840 calls) cegterg:last : 4.08s CPU 3.97s WALL ( 646 calls) cdiaghg:chol : 1.33s CPU 1.36s WALL ( 1486 calls) cdiaghg:inve : 0.88s CPU 0.99s WALL ( 1486 calls) cdiaghg:para : 1.55s CPU 1.74s WALL ( 2972 calls) Called by h_psi: h_psi:vloc : 143.37s CPU 145.28s WALL ( 1505 calls) h_psi:vnl : 21.58s CPU 21.57s WALL ( 1505 calls) add_vuspsi : 11.20s CPU 11.28s WALL ( 1505 calls) General routines calbec : 10.37s CPU 10.29s WALL ( 1505 calls) fft : 0.21s CPU 0.21s WALL ( 591 calls) fftw : 167.94s CPU 169.90s WALL ( 827264 calls) Parallel routines fft_scatter : 52.08s CPU 53.31s WALL ( 827855 calls) PWSCF : 4m25.78s CPU 4m39.30s WALL This run was terminated on: 17:19:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=