Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:33 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 29 29 8 1729 1729 260 Max 30 30 9 1738 1738 271 Sum 1069 1069 301 62451 62451 9515 bravais-lattice index = 14 lattice parameter (alat) = 6.9788 a.u. unit-cell volume = 646.9658 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 6.978758 celldm(2)= 1.000000 celldm(3)= 2.197942 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.197942 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.454971 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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 Ge 4.00 72.64000 Ge( 1.00) Co 17.00 58.93320 Co( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0989710 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0989710 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0989710 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0989710 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0989710 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0989710 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0989710 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0989710 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0989710 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0989710 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0989710 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0989710 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1516570), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1516570), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1516570), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1516570), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1516570), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1516570), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1516570), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1516570), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1516570), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1516570), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 62451 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 452, 92) NL pseudopotentials 0.57 Mb ( 226, 164) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1729) G-vector shells 0.01 Mb ( 822) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.54 Mb ( 452, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.46 Mb ( 164, 2, 92) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 75.99744, renormalised to 76.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 9.0 secs total energy = -1145.42120480 Ry Harris-Foulkes estimate = -1147.69902427 Ry estimated scf accuracy < 2.73408910 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -1143.98284946 Ry Harris-Foulkes estimate = -1155.36835359 Ry estimated scf accuracy < 55.74198456 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.6 secs total energy = -1146.55782978 Ry Harris-Foulkes estimate = -1148.62048698 Ry estimated scf accuracy < 9.41227334 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -1147.01010749 Ry Harris-Foulkes estimate = -1147.37302988 Ry estimated scf accuracy < 1.14729178 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 2.3 total cpu time spent up to now is 30.7 secs total energy = -1146.84842995 Ry Harris-Foulkes estimate = -1147.86359823 Ry estimated scf accuracy < 10.36904638 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs total energy = -1147.33240480 Ry Harris-Foulkes estimate = -1147.33172310 Ry estimated scf accuracy < 0.05959122 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 1.4 total cpu time spent up to now is 39.1 secs total energy = -1147.30853425 Ry Harris-Foulkes estimate = -1147.34087496 Ry estimated scf accuracy < 0.39576784 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 1.1 total cpu time spent up to now is 43.0 secs total energy = -1147.32435526 Ry Harris-Foulkes estimate = -1147.32502803 Ry estimated scf accuracy < 0.00998018 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 1.1 total cpu time spent up to now is 46.9 secs total energy = -1147.32341816 Ry Harris-Foulkes estimate = -1147.32476555 Ry estimated scf accuracy < 0.01503056 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 50.7 secs total energy = -1147.32422159 Ry Harris-Foulkes estimate = -1147.32433116 Ry estimated scf accuracy < 0.00238387 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 54.6 secs total energy = -1147.32421509 Ry Harris-Foulkes estimate = -1147.32425281 Ry estimated scf accuracy < 0.00044678 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 58.4 secs total energy = -1147.32423611 Ry Harris-Foulkes estimate = -1147.32423785 Ry estimated scf accuracy < 0.00002704 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 1.1 total cpu time spent up to now is 62.3 secs total energy = -1147.32423694 Ry Harris-Foulkes estimate = -1147.32423703 Ry estimated scf accuracy < 0.00000090 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.2 total cpu time spent up to now is 66.6 secs total energy = -1147.32423703 Ry Harris-Foulkes estimate = -1147.32423703 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-11, avg # of iterations = 1.8 total cpu time spent up to now is 70.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7771 PWs) bands (ev): -80.8337 -80.8337 -80.8335 -80.8335 -80.4821 -80.4821 -80.4812 -80.4812 -46.5741 -46.5741 -46.5738 -46.5738 -46.1659 -46.1659 -46.1659 -46.1659 -44.9786 -44.9786 -44.9784 -44.9784 -44.6333 -44.6333 -44.6316 -44.6316 -44.4784 -44.4784 -44.4763 -44.4763 -44.3761 -44.3761 -44.3758 -44.3758 0.1581 0.1581 0.8359 0.8359 5.8138 5.8138 7.4052 7.4052 7.4249 7.4249 7.6161 7.6161 7.6462 7.6462 8.3327 8.3327 9.1005 9.1005 9.1168 9.1168 9.6396 9.6396 9.7293 9.7293 9.8597 9.8597 9.9015 9.9015 9.9381 9.9381 10.0313 10.0313 10.0481 10.0481 10.0899 10.0899 10.0951 10.0951 10.2559 10.2559 10.3347 10.3347 10.3524 10.3524 10.7130 10.7130 10.7259 10.7259 14.2966 14.2966 15.7575 15.7575 15.8069 15.8069 15.9009 15.9009 15.9287 15.9287 17.0480 17.0480 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 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 k = 0.0000 0.0000 0.1517 ( 7808 PWs) bands (ev): -80.8343 -80.8343 -80.8339 -80.8339 -80.4828 -80.4828 -80.4815 -80.4815 -46.5742 -46.5742 -46.5739 -46.5739 -46.1662 -46.1662 -46.1659 -46.1659 -44.9786 -44.9786 -44.9784 -44.9784 -44.6331 -44.6331 -44.6322 -44.6322 -44.4779 -44.4779 -44.4771 -44.4771 -44.3761 -44.3761 -44.3758 -44.3758 0.3015 0.3015 0.6354 0.6354 6.3692 6.3692 7.4536 7.4536 7.4760 7.4760 7.5591 7.5591 7.5648 7.5648 7.6165 7.6165 9.1798 9.1798 9.1993 9.1993 9.4072 9.4072 9.4360 9.4360 9.8067 9.8067 9.8844 9.8844 10.1140 10.1140 10.1285 10.1285 10.1782 10.1782 10.1934 10.1934 10.2586 10.2586 10.2917 10.2917 10.3020 10.3020 10.3218 10.3218 10.5813 10.5813 10.5903 10.5903 15.4307 15.4307 15.7758 15.7758 15.7939 15.7939 15.9089 15.9089 15.9221 15.9221 16.9932 16.9932 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 0.7819 0.7819 0.6495 0.6495 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 0.1443-0.0000 ( 7763 PWs) bands (ev): -80.8336 -80.8336 -80.8333 -80.8333 -80.4816 -80.4816 -80.4814 -80.4814 -46.5744 -46.5744 -46.5741 -46.5741 -46.1662 -46.1662 -46.1658 -46.1658 -44.9791 -44.9791 -44.9789 -44.9789 -44.6332 -44.6332 -44.6317 -44.6317 -44.4784 -44.4784 -44.4765 -44.4765 -44.3761 -44.3761 -44.3760 -44.3760 0.3654 0.3654 1.0180 1.0180 5.9884 5.9884 7.2974 7.2974 7.4292 7.4292 7.5330 7.5330 7.7476 7.7476 8.4570 8.4570 8.8762 8.8762 9.1227 9.1227 9.4390 9.4390 9.5774 9.5774 9.6688 9.6688 9.8113 9.8113 9.9378 9.9378 10.1552 10.1552 10.1729 10.1729 10.1746 10.1746 10.2586 10.2586 10.2960 10.2960 10.3265 10.3265 10.3557 10.3557 10.7154 10.7154 11.1964 11.1964 13.8696 13.8696 14.1085 14.1085 14.7575 14.7575 15.1526 15.1526 15.2912 15.2912 17.2759 17.2759 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1517 ( 7800 PWs) bands (ev): -80.8341 -80.8341 -80.8338 -80.8338 -80.4822 -80.4822 -80.4818 -80.4818 -46.5744 -46.5744 -46.5742 -46.5742 -46.1662 -46.1662 -46.1661 -46.1661 -44.9791 -44.9791 -44.9790 -44.9790 -44.6330 -44.6330 -44.6322 -44.6322 -44.4781 -44.4781 -44.4772 -44.4772 -44.3761 -44.3761 -44.3760 -44.3760 0.5044 0.5044 0.8262 0.8262 6.4963 6.4963 7.3364 7.3364 7.3523 7.3523 7.5824 7.5824 7.6827 7.6827 7.7307 7.7307 9.1351 9.1351 9.1987 9.1987 9.3622 9.3622 9.4048 9.4048 9.6885 9.6885 9.7669 9.7669 10.0550 10.0550 10.1568 10.1568 10.1817 10.1817 10.2171 10.2171 10.2662 10.2662 10.2833 10.2833 10.3470 10.3470 10.4829 10.4829 10.6047 10.6047 10.8808 10.8808 14.0954 14.0954 14.2507 14.2507 14.8759 14.8759 15.1316 15.1316 15.8594 15.8594 17.1883 17.1883 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 0.9998 0.9998 0.3902 0.3902 0.0000 0.0000 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 0.2887-0.0000 ( 7795 PWs) bands (ev): -80.8340 -80.8340 -80.8336 -80.8336 -80.4821 -80.4821 -80.4817 -80.4817 -46.5752 -46.5752 -46.5750 -46.5750 -46.1666 -46.1666 -46.1662 -46.1662 -44.9805 -44.9805 -44.9803 -44.9803 -44.6328 -44.6328 -44.6320 -44.6320 -44.4785 -44.4785 -44.4773 -44.4773 -44.3767 -44.3767 -44.3765 -44.3765 0.9528 0.9528 1.5169 1.5169 6.4658 6.4658 6.8800 6.8800 7.0036 7.0036 7.8657 7.8657 8.0712 8.0712 8.4121 8.4121 8.7806 8.7806 9.1291 9.1291 9.3141 9.3141 9.3583 9.3583 9.4633 9.4633 9.8609 9.8609 9.9562 9.9562 10.0931 10.0931 10.1877 10.1877 10.2297 10.2297 10.2424 10.2424 10.2813 10.2813 10.3329 10.3329 10.4415 10.4415 10.7145 10.7145 11.9351 11.9351 12.3258 12.3258 12.5003 12.5003 13.2293 13.2293 14.2854 14.2854 15.1724 15.1724 15.7398 15.7398 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1517 ( 7811 PWs) bands (ev): -80.8341 -80.8341 -80.8340 -80.8340 -80.4823 -80.4823 -80.4819 -80.4819 -46.5752 -46.5752 -46.5751 -46.5751 -46.1666 -46.1666 -46.1663 -46.1663 -44.9804 -44.9804 -44.9804 -44.9804 -44.6327 -44.6327 -44.6323 -44.6323 -44.4783 -44.4783 -44.4776 -44.4776 -44.3766 -44.3766 -44.3765 -44.3765 1.0762 1.0762 1.3554 1.3554 6.6683 6.6683 6.8426 6.8426 7.2066 7.2066 7.8673 7.8673 7.9157 7.9157 8.0171 8.0171 9.1098 9.1098 9.1919 9.1919 9.2874 9.2874 9.3415 9.3415 9.4652 9.4652 9.7386 9.7386 10.0024 10.0024 10.0917 10.0917 10.1528 10.1528 10.1772 10.1772 10.2272 10.2272 10.2501 10.2501 10.4295 10.4295 10.6147 10.6147 10.7175 10.7175 11.4282 11.4282 12.1729 12.1729 12.4357 12.4357 13.4651 13.4651 13.9835 13.9835 15.6455 15.6455 16.5267 16.5267 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 0.2347 0.2347 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 7811 PWs) bands (ev): -80.8342 -80.8342 -80.8336 -80.8336 -80.4822 -80.4822 -80.4819 -80.4819 -46.5760 -46.5760 -46.5758 -46.5758 -46.1669 -46.1669 -46.1666 -46.1666 -44.9818 -44.9818 -44.9816 -44.9816 -44.6327 -44.6327 -44.6322 -44.6322 -44.4787 -44.4787 -44.4780 -44.4780 -44.3772 -44.3772 -44.3768 -44.3768 1.7695 1.7695 2.1360 2.1360 6.0985 6.0985 6.6571 6.6571 7.0733 7.0733 8.0401 8.0401 8.3427 8.3427 8.5107 8.5107 8.9576 8.9576 9.0845 9.0845 9.2612 9.2612 9.3723 9.3723 9.4380 9.4380 9.6009 9.6009 9.6546 9.6546 9.8210 9.8210 9.9614 9.9614 10.1950 10.1950 10.2508 10.2508 10.3543 10.3543 10.4001 10.4001 10.6236 10.6236 10.7242 10.7242 10.8237 10.8237 11.6290 11.6290 11.9757 11.9757 13.5087 13.5087 13.5626 13.5626 13.8323 13.8323 15.6577 15.6577 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 0.1380 0.1380 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 k = 0.0000 0.4330 0.1517 ( 7825 PWs) bands (ev): -80.8342 -80.8342 -80.8340 -80.8340 -80.4822 -80.4822 -80.4822 -80.4822 -46.5760 -46.5760 -46.5759 -46.5759 -46.1669 -46.1669 -46.1667 -46.1667 -44.9818 -44.9818 -44.9817 -44.9817 -44.6326 -44.6326 -44.6324 -44.6324 -44.4785 -44.4785 -44.4782 -44.4782 -44.3772 -44.3772 -44.3769 -44.3769 1.8554 1.8554 2.0383 2.0383 6.1582 6.1582 6.3764 6.3764 7.4682 7.4682 7.8662 7.8662 8.3812 8.3812 8.4653 8.4653 9.0479 9.0479 9.1378 9.1378 9.2164 9.2164 9.2812 9.2812 9.4544 9.4544 9.6344 9.6344 9.8592 9.8592 9.8856 9.8856 10.0186 10.0186 10.1246 10.1246 10.1683 10.1683 10.2142 10.2142 10.4625 10.4625 10.5771 10.5771 10.6915 10.6915 10.8170 10.8170 11.7747 11.7747 12.3881 12.3881 12.6024 12.6024 13.1329 13.1329 14.1441 14.1441 15.4468 15.4468 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 0.8302 0.8302 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7824 PWs) bands (ev): -80.8341 -80.8341 -80.8341 -80.8341 -80.4822 -80.4822 -80.4822 -80.4822 -46.5764 -46.5764 -46.5762 -46.5762 -46.1670 -46.1670 -46.1668 -46.1668 -44.9824 -44.9824 -44.9822 -44.9822 -44.6328 -44.6328 -44.6321 -44.6321 -44.4787 -44.4787 -44.4783 -44.4783 -44.3775 -44.3775 -44.3769 -44.3769 2.3114 2.3114 2.3969 2.3969 5.6099 5.6099 6.4777 6.4777 7.4274 7.4274 7.8379 7.8379 8.6799 8.6799 8.7456 8.7456 8.7843 8.7843 9.0540 9.0540 9.2392 9.2392 9.3850 9.3850 9.4281 9.4281 9.4305 9.4305 9.4528 9.4528 9.6305 9.6305 9.9244 9.9244 10.1664 10.1664 10.3849 10.3849 10.4562 10.4562 10.4587 10.4587 10.6296 10.6296 10.6552 10.6552 10.7369 10.7369 11.3816 11.3816 11.4646 11.4646 12.7680 12.7680 13.2631 13.2631 14.6901 14.6901 16.2145 16.2145 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 0.0933 0.0933 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1517 ( 7824 PWs) bands (ev): -80.8341 -80.8341 -80.8340 -80.8340 -80.4823 -80.4823 -80.4821 -80.4821 -46.5763 -46.5763 -46.5763 -46.5763 -46.1670 -46.1670 -46.1668 -46.1668 -44.9824 -44.9824 -44.9823 -44.9823 -44.6326 -44.6326 -44.6323 -44.6323 -44.4786 -44.4786 -44.4784 -44.4784 -44.3774 -44.3774 -44.3771 -44.3771 2.3359 2.3359 2.3789 2.3789 5.7368 5.7368 6.1251 6.1251 7.6456 7.6456 7.7938 7.7938 8.6993 8.6993 8.7311 8.7311 8.8733 8.8733 9.0670 9.0670 9.0950 9.0950 9.2047 9.2047 9.4688 9.4688 9.5059 9.5059 9.7433 9.7433 9.8603 9.8603 10.0178 10.0178 10.1250 10.1250 10.1942 10.1942 10.3537 10.3537 10.4626 10.4626 10.4688 10.4688 10.5398 10.5398 10.6071 10.6071 11.9771 11.9771 12.0407 12.0407 12.8282 12.8282 13.0314 13.0314 13.5336 13.5336 14.3436 14.3436 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 0.9999 0.9999 0.9869 0.9869 0.3498 0.3498 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 = 0.1250 0.2165-0.0000 ( 7808 PWs) bands (ev): -80.8341 -80.8341 -80.8339 -80.8339 -80.4823 -80.4823 -80.4819 -80.4819 -46.5750 -46.5750 -46.5748 -46.5748 -46.1666 -46.1666 -46.1662 -46.1662 -44.9801 -44.9801 -44.9800 -44.9800 -44.6330 -44.6330 -44.6320 -44.6320 -44.4786 -44.4786 -44.4771 -44.4771 -44.3765 -44.3765 -44.3764 -44.3764 0.7636 0.7636 1.3599 1.3599 6.3161 6.3161 7.0857 7.0857 7.1042 7.1042 7.7478 7.7478 7.9503 7.9503 8.5348 8.5348 8.6881 8.6881 9.1196 9.1196 9.2702 9.2702 9.4352 9.4352 9.5574 9.5574 9.9151 9.9151 9.9385 9.9385 10.1273 10.1273 10.1592 10.1592 10.2131 10.2131 10.2515 10.2515 10.2860 10.2860 10.3100 10.3100 10.4100 10.4100 10.7450 10.7450 11.9970 11.9970 12.7302 12.7302 12.9927 12.9927 13.1539 13.1539 13.9874 13.9874 15.2589 15.2589 16.9840 16.9840 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165 0.1517 ( 7798 PWs) bands (ev): -80.8338 -80.8338 -80.8338 -80.8338 -80.4820 -80.4820 -80.4818 -80.4818 -46.5749 -46.5749 -46.5748 -46.5748 -46.1664 -46.1664 -46.1662 -46.1662 -44.9800 -44.9800 -44.9800 -44.9800 -44.6328 -44.6328 -44.6322 -44.6322 -44.4782 -44.4782 -44.4775 -44.4775 -44.3765 -44.3765 -44.3764 -44.3764 0.8928 0.8928 1.1875 1.1875 6.6679 6.6679 7.0231 7.0231 7.2168 7.2168 7.7475 7.7475 7.8796 7.8796 7.9085 7.9085 9.1183 9.1183 9.1747 9.1747 9.2634 9.2634 9.3887 9.3887 9.5641 9.5641 9.7119 9.7119 9.9893 9.9893 10.0592 10.0592 10.1893 10.1893 10.2224 10.2224 10.2440 10.2440 10.3093 10.3093 10.3772 10.3772 10.5865 10.5865 10.7255 10.7255 11.3369 11.3369 12.8595 12.8595 13.0795 13.0795 13.2661 13.2661 13.6849 13.6849 16.1069 16.1069 17.1513 17.1513 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 0.7092 0.7092 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 k = 0.1250 0.3608-0.0000 ( 7814 PWs) bands (ev): -80.8340 -80.8340 -80.8339 -80.8339 -80.4822 -80.4822 -80.4820 -80.4820 -46.5757 -46.5757 -46.5757 -46.5757 -46.1668 -46.1668 -46.1665 -46.1665 -44.9814 -44.9814 -44.9813 -44.9813 -44.6327 -44.6327 -44.6322 -44.6322 -44.4786 -44.4786 -44.4778 -44.4778 -44.3771 -44.3771 -44.3767 -44.3767 1.4765 1.4765 1.9337 1.9337 6.5284 6.5284 6.8176 6.8176 6.8797 6.8797 8.1074 8.1074 8.1654 8.1654 8.3128 8.3128 8.9997 8.9997 9.0986 9.0986 9.1720 9.1720 9.2148 9.2148 9.5628 9.5628 9.6405 9.6405 9.9404 9.9404 9.9936 9.9936 10.0247 10.0247 10.1415 10.1415 10.1598 10.1598 10.3112 10.3112 10.3583 10.3583 10.4640 10.4640 10.8959 10.8959 11.2224 11.2224 11.8273 11.8273 11.9579 11.9579 12.9581 12.9581 13.1695 13.1695 14.8138 14.8138 15.6927 15.6927 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.3608 0.1517 ( 7820 PWs) bands (ev): -80.8342 -80.8342 -80.8339 -80.8339 -80.4822 -80.4822 -80.4821 -80.4821 -46.5757 -46.5757 -46.5757 -46.5757 -46.1668 -46.1668 -46.1666 -46.1666 -44.9814 -44.9814 -44.9814 -44.9814 -44.6326 -44.6326 -44.6323 -44.6323 -44.4784 -44.4784 -44.4780 -44.4780 -44.3770 -44.3770 -44.3768 -44.3768 1.5800 1.5800 1.8074 1.8074 6.5275 6.5275 6.5932 6.5932 7.3592 7.3592 7.8708 7.8708 8.1818 8.1818 8.2684 8.2684 9.0781 9.0781 9.1322 9.1322 9.2352 9.2352 9.3460 9.3460 9.4506 9.4506 9.6331 9.6331 9.7769 9.7769 9.9445 9.9445 10.0559 10.0559 10.1029 10.1029 10.2202 10.2202 10.3081 10.3081 10.4514 10.4514 10.5471 10.5471 10.9530 10.9530 11.2402 11.2402 11.8550 11.8550 12.0253 12.0253 12.3588 12.3588 12.6985 12.6985 15.1607 15.1607 16.1347 16.1347 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 0.9779 0.9779 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 7840 PWs) bands (ev): -80.8344 -80.8344 -80.8341 -80.8341 -80.4825 -80.4825 -80.4823 -80.4823 -46.5764 -46.5764 -46.5763 -46.5763 -46.1671 -46.1671 -46.1668 -46.1668 -44.9824 -44.9824 -44.9823 -44.9823 -44.6328 -44.6328 -44.6322 -44.6322 -44.4788 -44.4788 -44.4784 -44.4784 -44.3775 -44.3775 -44.3770 -44.3770 2.2204 2.2204 2.4154 2.4154 5.9135 5.9135 6.6350 6.6350 7.4084 7.4084 7.8870 7.8870 8.4372 8.4372 8.5807 8.5807 8.8719 8.8719 9.0738 9.0738 9.0976 9.0976 9.1680 9.1680 9.3809 9.3809 9.5631 9.5631 9.6063 9.6063 9.6697 9.6697 10.0511 10.0511 10.1097 10.1097 10.1552 10.1552 10.4018 10.4018 10.4434 10.4434 10.4658 10.4658 10.6615 10.6615 11.0285 11.0285 11.1874 11.1874 11.5149 11.5149 12.5342 12.5342 13.0987 13.0987 14.4224 14.4224 16.0914 16.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0098 0.0098 0.0000 0.0000 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 = 0.1250 0.5052 0.1517 ( 7818 PWs) bands (ev): -80.8340 -80.8340 -80.8339 -80.8339 -80.4821 -80.4821 -80.4820 -80.4820 -46.5763 -46.5763 -46.5762 -46.5762 -46.1669 -46.1669 -46.1668 -46.1668 -44.9823 -44.9823 -44.9822 -44.9822 -44.6326 -44.6326 -44.6322 -44.6322 -44.4786 -44.4786 -44.4784 -44.4784 -44.3774 -44.3774 -44.3770 -44.3770 2.2698 2.2698 2.3677 2.3677 6.0169 6.0169 6.3361 6.3361 7.6351 7.6351 7.8216 7.8216 8.4683 8.4683 8.5454 8.5454 8.8992 8.8992 9.0123 9.0123 9.1381 9.1381 9.2100 9.2100 9.4358 9.4358 9.4610 9.4610 9.6328 9.6328 9.8570 9.8570 9.9373 9.9373 10.1012 10.1012 10.1821 10.1821 10.3068 10.3068 10.4818 10.4818 10.5192 10.5192 10.6558 10.6558 10.8455 10.8455 11.5354 11.5354 11.9989 11.9989 12.2101 12.2101 13.2776 13.2776 13.5789 13.5789 14.9053 14.9053 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 0.9998 0.9998 0.9971 0.9971 0.0148 0.0148 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 7832 PWs) bands (ev): -80.8342 -80.8342 -80.8340 -80.8340 -80.4823 -80.4823 -80.4822 -80.4822 -46.5763 -46.5763 -46.5762 -46.5762 -46.1670 -46.1670 -46.1668 -46.1668 -44.9823 -44.9823 -44.9823 -44.9823 -44.6327 -44.6327 -44.6322 -44.6322 -44.4787 -44.4787 -44.4784 -44.4784 -44.3775 -44.3775 -44.3769 -44.3769 2.1545 2.1545 2.4125 2.4125 6.3362 6.3362 6.7820 6.7820 7.3905 7.3905 7.9454 7.9454 8.0953 8.0953 8.4107 8.4107 8.9127 8.9127 8.9403 8.9403 9.0187 9.0187 9.2266 9.2266 9.3468 9.3468 9.5704 9.5704 9.6828 9.6828 9.8469 9.8469 9.8782 9.8782 9.9673 9.9673 10.2633 10.2633 10.2880 10.2880 10.4195 10.4195 10.4718 10.4718 10.7265 10.7265 10.8766 10.8766 11.3710 11.3710 11.6375 11.6375 11.8075 11.8075 13.7002 13.7002 14.3485 14.3485 15.0089 15.0089 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 0.9999 0.9999 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 k = 0.2500 0.4330 0.1517 ( 7817 PWs) bands (ev): -80.8340 -80.8340 -80.8337 -80.8337 -80.4822 -80.4822 -80.4819 -80.4819 -46.5763 -46.5763 -46.5762 -46.5762 -46.1669 -46.1669 -46.1668 -46.1668 -44.9823 -44.9823 -44.9822 -44.9822 -44.6327 -44.6327 -44.6321 -44.6321 -44.4785 -44.4785 -44.4784 -44.4784 -44.3774 -44.3774 -44.3769 -44.3769 2.2175 2.2175 2.3467 2.3467 6.3936 6.3936 6.5796 6.5796 7.6170 7.6170 7.8441 7.8441 8.1528 8.1528 8.3028 8.3028 8.9157 8.9157 8.9926 8.9926 9.0510 9.0510 9.2045 9.2045 9.4526 9.4526 9.5432 9.5432 9.6131 9.6131 9.6522 9.6522 9.9746 9.9746 9.9861 9.9861 10.3053 10.3053 10.3402 10.3402 10.4840 10.4840 10.5321 10.5321 10.8261 10.8261 10.9710 10.9710 11.2900 11.2900 11.4732 11.4732 12.0619 12.0619 13.1890 13.1890 14.5076 14.5076 14.9225 14.9225 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 0.9998 0.9998 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.5774-0.0000 ( 7824 PWs) bands (ev): -80.8342 -80.8342 -80.8338 -80.8338 -80.4825 -80.4825 -80.4818 -80.4818 -46.5766 -46.5766 -46.5764 -46.5764 -46.1672 -46.1672 -46.1668 -46.1668 -44.9828 -44.9828 -44.9826 -44.9826 -44.6328 -44.6328 -44.6320 -44.6320 -44.4787 -44.4787 -44.4785 -44.4785 -44.3776 -44.3776 -44.3771 -44.3771 2.5469 2.5469 2.6001 2.6001 6.3251 6.3251 6.9656 6.9656 7.5919 7.5919 7.7368 7.7368 7.7946 7.7946 8.1007 8.1007 8.8016 8.8016 8.9671 8.9671 9.1054 9.1054 9.2722 9.2722 9.3937 9.3937 9.4628 9.4628 9.6460 9.6460 9.6896 9.6896 9.8134 9.8134 9.8574 9.8574 10.2500 10.2500 10.3609 10.3609 10.3995 10.3995 10.5253 10.5253 10.5553 10.5553 10.6244 10.6244 11.4460 11.4460 11.6141 11.6141 11.9936 11.9936 12.8854 12.8854 14.0200 14.0200 16.0373 16.0373 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 0.9955 0.9955 0.9605 0.9605 0.1310 0.1310 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 = 0.2500 0.5774 0.1517 ( 7836 PWs) bands (ev): -80.8343 -80.8343 -80.8340 -80.8340 -80.4823 -80.4823 -80.4822 -80.4822 -46.5766 -46.5766 -46.5765 -46.5765 -46.1671 -46.1671 -46.1669 -46.1669 -44.9827 -44.9827 -44.9827 -44.9827 -44.6328 -44.6328 -44.6321 -44.6321 -44.4787 -44.4787 -44.4786 -44.4786 -44.3776 -44.3776 -44.3771 -44.3771 2.5616 2.5616 2.5901 2.5901 6.4497 6.4497 6.7583 6.7583 7.6367 7.6367 7.7664 7.7664 7.7976 7.7976 7.8714 7.8714 8.9300 8.9300 9.0144 9.0144 9.1155 9.1155 9.2396 9.2396 9.4112 9.4112 9.4472 9.4472 9.5375 9.5375 9.6219 9.6219 9.9080 9.9080 9.9771 9.9771 10.3092 10.3092 10.3628 10.3628 10.4314 10.4314 10.5211 10.5211 10.6363 10.6363 10.6956 10.6956 11.2709 11.2709 11.4209 11.4209 12.6739 12.6739 13.3726 13.3726 14.0791 14.0791 14.8131 14.8131 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 0.9967 0.9967 0.0594 0.0594 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 the Fermi energy is 10.5987 ev ! total energy = -1147.32423703 Ry Harris-Foulkes estimate = -1147.32423703 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -781.11903655 Ry hartree contribution = 419.56978845 Ry xc contribution = -129.18102883 Ry ewald contribution = -656.59343502 Ry smearing contrib. (-TS) = -0.00052507 Ry convergence has been achieved in 15 iterations Writing output data file Co2Ge.save init_run : 1.66s CPU 1.81s WALL ( 1 calls) electrons : 66.63s CPU 68.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.48s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.45s CPU 59.16s WALL ( 15 calls) sum_band : 8.46s CPU 8.57s WALL ( 15 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 16 calls) v_h : 0.01s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.05s WALL ( 16 calls) newd : 0.63s CPU 0.63s WALL ( 16 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 620 calls) cegterg : 53.98s CPU 54.67s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.13s WALL ( 300 calls) addusdens : 0.07s CPU 0.07s WALL ( 15 calls) Called by *egterg: h_psi : 36.34s CPU 36.90s WALL ( 881 calls) s_psi : 1.42s CPU 1.37s WALL ( 881 calls) g_psi : 0.10s CPU 0.10s WALL ( 561 calls) cdiaghg : 9.23s CPU 9.39s WALL ( 861 calls) cegterg:over : 2.63s CPU 2.57s WALL ( 561 calls) cegterg:upda : 1.81s CPU 1.77s WALL ( 561 calls) cegterg:last : 0.92s CPU 0.95s WALL ( 300 calls) cdiaghg:chol : 0.47s CPU 0.56s WALL ( 861 calls) cdiaghg:inve : 0.42s CPU 0.40s WALL ( 861 calls) cdiaghg:para : 0.72s CPU 0.67s WALL ( 1722 calls) Called by h_psi: h_psi:vloc : 30.82s CPU 31.36s WALL ( 881 calls) h_psi:vnl : 5.35s CPU 5.36s WALL ( 881 calls) add_vuspsi : 2.71s CPU 2.77s WALL ( 881 calls) General routines calbec : 3.74s CPU 3.70s WALL ( 1181 calls) fft : 0.08s CPU 0.08s WALL ( 300 calls) fftw : 35.57s CPU 35.98s WALL ( 313480 calls) Parallel routines fft_scatter : 12.05s CPU 12.47s WALL ( 313780 calls) PWSCF : 1m11.01s CPU 1m15.57s WALL This run was terminated on: 17: 9:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=