Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:12:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 7 2 1744 939 144 Max 11 8 3 1805 979 175 Sum 769 511 151 127747 69111 11251 bravais-lattice index = 14 lattice parameter (alat) = 6.5294 a.u. unit-cell volume = 1754.7000 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 6.529381 celldm(2)= 1.000000 celldm(3)= 7.278739 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 7.278739 ) 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 0.137386 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 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 ) ( -3.6393696 ) 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 ) ( 3.6393696 ) 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 ) ( -3.6393696 ) 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 ) ( -3.6393696 ) 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 ) ( 3.6393696 ) 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 ) ( 3.6393696 ) 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 ) ( 3.6393696 ) 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 ) ( -3.6393696 ) 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 ) ( 3.6393696 ) 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 ) ( 3.6393696 ) 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 ) ( -3.6393696 ) 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 ) ( -3.6393696 ) 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 0.0457955), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0457955), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0457955), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0457955), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0457955), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0457955), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0457955), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0457955), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0457955), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0457955), 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: 127747 G-vectors FFT dimensions: ( 36, 36, 250) Smooth grid: 69111 G-vectors FFT dimensions: ( 27, 27, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 202, 120) NL pseudopotentials 0.38 Mb ( 101, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1797) G-vector shells 0.01 Mb ( 799) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 202, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.91 Mb ( 248, 2, 120) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 99.99609, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 34.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.8 secs total energy = -729.13207315 Ry Harris-Foulkes estimate = -729.84258543 Ry estimated scf accuracy < 0.91043641 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 5.0 total cpu time spent up to now is 56.7 secs total energy = -722.27750041 Ry Harris-Foulkes estimate = -736.96838630 Ry estimated scf accuracy < 201.48015254 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 7.2 total cpu time spent up to now is 87.0 secs total energy = -729.63961679 Ry Harris-Foulkes estimate = -729.77813838 Ry estimated scf accuracy < 1.11536901 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 2.6 total cpu time spent up to now is 100.0 secs total energy = -729.67418244 Ry Harris-Foulkes estimate = -729.76168437 Ry estimated scf accuracy < 0.39028442 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.4 total cpu time spent up to now is 112.9 secs total energy = -729.70114305 Ry Harris-Foulkes estimate = -729.71209626 Ry estimated scf accuracy < 0.08848652 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 4.4 total cpu time spent up to now is 128.2 secs total energy = -729.70806067 Ry Harris-Foulkes estimate = -729.70833501 Ry estimated scf accuracy < 0.00287920 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 6.3 total cpu time spent up to now is 150.2 secs total energy = -729.70870855 Ry Harris-Foulkes estimate = -729.70885166 Ry estimated scf accuracy < 0.00063009 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 2.8 total cpu time spent up to now is 165.1 secs total energy = -729.70872355 Ry Harris-Foulkes estimate = -729.70880634 Ry estimated scf accuracy < 0.00080321 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 2.4 total cpu time spent up to now is 177.8 secs total energy = -729.70874861 Ry Harris-Foulkes estimate = -729.70879802 Ry estimated scf accuracy < 0.00018411 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 1.9 total cpu time spent up to now is 190.2 secs total energy = -729.70875384 Ry Harris-Foulkes estimate = -729.70876233 Ry estimated scf accuracy < 0.00002925 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 206.0 secs total energy = -729.70876031 Ry Harris-Foulkes estimate = -729.70876064 Ry estimated scf accuracy < 0.00000088 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-10, avg # of iterations = 3.4 total cpu time spent up to now is 221.8 secs total energy = -729.70876053 Ry Harris-Foulkes estimate = -729.70876057 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.8 total cpu time spent up to now is 235.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8561 PWs) bands (ev): -58.6963 -58.6963 -58.6962 -58.6962 -57.9435 -57.9435 -57.9435 -57.9435 -31.5478 -31.5478 -31.5478 -31.5478 -30.7983 -30.7983 -30.7982 -30.7982 -22.8371 -22.8371 -22.8370 -22.8370 -22.8052 -22.8052 -22.8051 -22.8051 -22.1160 -22.1160 -22.1160 -22.1160 -22.0334 -22.0334 -22.0334 -22.0334 -4.8189 -4.8189 -4.7927 -4.7927 -4.2976 -4.2976 -4.1843 -4.1843 -3.7361 -3.7361 -3.5729 -3.5729 -3.0074 -3.0074 -2.9241 -2.9241 3.4005 3.4005 3.7564 3.7564 4.1742 4.1742 4.8175 4.8175 6.6504 6.6504 6.8286 6.8286 6.8290 6.8290 6.8354 6.8354 6.8356 6.8356 7.6343 7.6343 7.8740 7.8740 7.8910 7.8910 7.8921 7.8921 7.9434 7.9434 8.2741 8.2741 8.8095 8.8095 8.8133 8.8133 9.1329 9.1329 9.1354 9.1354 9.3732 9.3732 9.6834 9.6834 9.7768 9.7768 9.8489 9.8489 10.0558 10.0558 10.0574 10.0574 10.0905 10.0905 10.1816 10.1816 10.1817 10.1817 10.2670 10.2670 10.6628 10.6628 11.0185 11.0185 11.1071 11.1071 12.9429 12.9429 12.9738 12.9738 13.0919 13.0919 13.1210 13.1210 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 0.0091 0.0091 0.0081 0.0081 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0458 ( 8530 PWs) bands (ev): -58.6962 -58.6962 -58.6962 -58.6962 -57.9435 -57.9435 -57.9435 -57.9435 -31.5478 -31.5478 -31.5477 -31.5477 -30.7982 -30.7982 -30.7981 -30.7981 -22.8371 -22.8371 -22.8370 -22.8370 -22.8051 -22.8051 -22.8050 -22.8050 -22.1160 -22.1160 -22.1159 -22.1159 -22.0333 -22.0333 -22.0333 -22.0333 -4.8128 -4.8128 -4.7998 -4.7998 -4.2724 -4.2724 -4.2167 -4.2167 -3.6931 -3.6931 -3.6128 -3.6128 -2.9839 -2.9839 -2.9426 -2.9426 3.4593 3.4593 3.6184 3.6184 4.3714 4.3714 4.6713 4.6713 6.8270 6.8270 6.8286 6.8286 6.8355 6.8355 6.8356 6.8356 6.8431 6.8431 7.2735 7.2735 7.8913 7.8913 7.8919 7.8919 7.9315 7.9315 7.9420 7.9420 8.5935 8.5935 8.8064 8.8064 8.8179 8.8179 9.1008 9.1008 9.1335 9.1335 9.1348 9.1348 9.6856 9.6856 9.6999 9.6999 10.0182 10.0182 10.0562 10.0562 10.0570 10.0570 10.0803 10.0803 10.1816 10.1816 10.1817 10.1817 10.3603 10.3603 10.5625 10.5625 11.0502 11.0502 11.0918 11.0918 12.9502 12.9502 12.9655 12.9655 13.0985 13.0985 13.1130 13.1130 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 0.1270 0.1270 0.0088 0.0088 0.0083 0.0083 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8590 PWs) bands (ev): -58.6951 -58.6951 -58.6951 -58.6951 -57.9423 -57.9423 -57.9423 -57.9423 -31.5534 -31.5534 -31.5533 -31.5533 -30.8038 -30.8038 -30.8037 -30.8037 -22.8449 -22.8449 -22.8449 -22.8449 -22.8245 -22.8245 -22.8245 -22.8245 -22.1199 -22.1199 -22.1199 -22.1199 -22.0569 -22.0569 -22.0569 -22.0569 -4.6126 -4.6126 -4.5870 -4.5870 -4.1144 -4.1144 -3.9927 -3.9927 -3.6593 -3.6593 -3.5004 -3.5004 -2.9219 -2.9219 -2.8539 -2.8539 3.6747 3.6747 4.0133 4.0133 4.3789 4.3789 5.0542 5.0542 5.8988 5.8988 6.2192 6.2192 6.9153 6.9153 6.9156 6.9156 7.1552 7.1552 7.2090 7.2090 7.2689 7.2689 7.7776 7.7776 7.9187 7.9187 8.0729 8.0729 8.0940 8.0940 8.1306 8.1306 8.2664 8.2664 8.4190 8.4190 8.6022 8.6022 8.6837 8.6837 8.8922 8.8922 9.0240 9.0240 9.0444 9.0444 9.4838 9.4838 9.9011 9.9011 10.1139 10.1139 10.4617 10.4617 10.6458 10.6458 10.9761 10.9761 10.9792 10.9792 11.2498 11.2498 11.2925 11.2925 12.8234 12.8234 12.8715 12.8715 12.9992 12.9992 13.0442 13.0442 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 0.9987 0.9987 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0458 ( 8576 PWs) bands (ev): -58.6951 -58.6951 -58.6951 -58.6951 -57.9423 -57.9423 -57.9423 -57.9423 -31.5533 -31.5533 -31.5533 -31.5533 -30.8037 -30.8037 -30.8037 -30.8037 -22.8449 -22.8449 -22.8448 -22.8448 -22.8245 -22.8245 -22.8245 -22.8245 -22.1199 -22.1199 -22.1198 -22.1198 -22.0569 -22.0569 -22.0569 -22.0569 -4.6066 -4.6066 -4.5939 -4.5939 -4.0885 -4.0885 -4.0293 -4.0293 -3.6146 -3.6146 -3.5370 -3.5370 -2.9030 -2.9030 -2.8692 -2.8692 3.7294 3.7294 3.8790 3.8790 4.5761 4.5761 4.8858 4.8858 6.0133 6.0133 6.1650 6.1650 6.9153 6.9153 6.9155 6.9155 7.1825 7.1825 7.2042 7.2042 7.3230 7.3230 7.5359 7.5359 8.0403 8.0403 8.0700 8.0700 8.1013 8.1013 8.1229 8.1229 8.3289 8.3289 8.3994 8.3994 8.6322 8.6322 8.6715 8.6715 8.9558 8.9558 9.0137 9.0137 9.0781 9.0781 9.2921 9.2921 10.0050 10.0050 10.0913 10.0913 10.5081 10.5081 10.6016 10.6016 10.9771 10.9771 10.9786 10.9786 11.2590 11.2590 11.2802 11.2802 12.8346 12.8346 12.8580 12.8580 13.0200 13.0200 13.0460 13.0460 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 0.2775 0.2775 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8634 PWs) bands (ev): -58.6922 -58.6922 -58.6922 -58.6922 -57.9395 -57.9395 -57.9395 -57.9395 -31.5668 -31.5668 -31.5668 -31.5668 -30.8170 -30.8170 -30.8170 -30.8170 -22.9044 -22.9044 -22.9044 -22.9044 -22.8296 -22.8296 -22.8295 -22.8295 -22.1516 -22.1516 -22.1516 -22.1516 -22.0902 -22.0902 -22.0902 -22.0902 -4.0672 -4.0672 -4.0457 -4.0457 -3.6539 -3.6539 -3.4993 -3.4993 -3.4491 -3.4491 -3.2842 -3.2842 -2.7010 -2.7010 -2.6675 -2.6675 4.3448 4.3448 4.6043 4.6043 4.7532 4.7532 5.2306 5.2306 5.4421 5.4421 5.6517 5.6517 5.8895 5.8895 5.9957 5.9957 6.0740 6.0740 6.3202 6.3202 6.8169 6.8169 6.9496 6.9496 6.9539 6.9539 6.9621 6.9621 7.6793 7.6793 7.9357 7.9357 7.9927 7.9927 8.0130 8.0130 8.3098 8.3098 8.4120 8.4120 8.4508 8.4508 8.5023 8.5023 8.6309 8.6309 9.0467 9.0467 9.4014 9.4014 9.5970 9.5970 9.9120 9.9120 9.9225 9.9225 11.3472 11.3472 11.4832 11.4832 11.6597 11.6597 11.7341 11.7341 12.5238 12.5238 12.7494 12.7494 12.8552 12.8552 12.9629 12.9629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 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 0.0458 ( 8654 PWs) bands (ev): -58.6922 -58.6922 -58.6922 -58.6922 -57.9395 -57.9395 -57.9395 -57.9395 -31.5668 -31.5668 -31.5668 -31.5668 -30.8171 -30.8171 -30.8171 -30.8171 -22.9045 -22.9045 -22.9044 -22.9044 -22.8296 -22.8296 -22.8296 -22.8296 -22.1516 -22.1516 -22.1516 -22.1516 -22.0903 -22.0903 -22.0903 -22.0903 -4.0622 -4.0622 -4.0515 -4.0515 -3.6292 -3.6292 -3.5652 -3.5652 -3.3807 -3.3807 -3.3115 -3.3115 -2.6921 -2.6921 -2.6754 -2.6754 4.3832 4.3832 4.4911 4.4911 4.9022 4.9022 5.1062 5.1062 5.5280 5.5280 5.6209 5.6209 5.8959 5.8959 5.9357 5.9357 6.1605 6.1605 6.2685 6.2685 6.8629 6.8629 6.9306 6.9306 6.9539 6.9539 6.9553 6.9553 7.7228 7.7228 7.8451 7.8451 7.9930 7.9930 8.0033 8.0033 8.3524 8.3524 8.4034 8.4034 8.4584 8.4584 8.4951 8.4951 8.7281 8.7281 8.9284 8.9284 9.4715 9.4715 9.5618 9.5618 9.9151 9.9151 9.9203 9.9203 11.3835 11.3835 11.4528 11.4528 11.6698 11.6698 11.7043 11.7043 12.5982 12.5982 12.7185 12.7185 12.8537 12.8537 12.8905 12.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 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 ( 8678 PWs) bands (ev): -58.6894 -58.6894 -58.6894 -58.6894 -57.9366 -57.9366 -57.9366 -57.9366 -31.5803 -31.5803 -31.5802 -31.5802 -30.8304 -30.8304 -30.8304 -30.8304 -22.9689 -22.9689 -22.9688 -22.9688 -22.8283 -22.8283 -22.8282 -22.8282 -22.2089 -22.2089 -22.2088 -22.2088 -22.0965 -22.0965 -22.0965 -22.0965 -3.4972 -3.4972 -3.4895 -3.4895 -3.1732 -3.1732 -3.1362 -3.1362 -2.9224 -2.9224 -2.8800 -2.8800 -2.4612 -2.4612 -2.4474 -2.4474 4.0168 4.0168 4.0534 4.0534 4.5938 4.5938 4.6258 4.6258 4.9390 4.9390 4.9811 4.9811 5.4295 5.4295 5.6233 5.6233 5.9694 5.9694 6.1079 6.1079 6.2419 6.2419 6.2639 6.2639 6.7372 6.7372 6.7416 6.7416 6.9850 6.9850 7.3403 7.3403 7.5059 7.5059 7.5265 7.5265 8.1226 8.1226 8.3591 8.3591 8.4154 8.4154 8.5689 8.5689 8.7706 8.7706 8.9269 8.9269 8.9524 8.9524 9.2073 9.2073 9.5482 9.5482 9.5606 9.5606 11.9211 11.9211 11.9425 11.9425 12.1858 12.1858 12.2661 12.2661 12.8182 12.8182 12.8884 12.8884 13.0541 13.0541 13.2413 13.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0458 ( 8669 PWs) bands (ev): -58.6894 -58.6894 -58.6894 -58.6894 -57.9366 -57.9366 -57.9366 -57.9366 -31.5802 -31.5802 -31.5802 -31.5802 -30.8304 -30.8304 -30.8303 -30.8303 -22.9688 -22.9688 -22.9688 -22.9688 -22.8282 -22.8282 -22.8282 -22.8282 -22.2088 -22.2088 -22.2088 -22.2088 -22.0965 -22.0965 -22.0964 -22.0964 -3.4954 -3.4954 -3.4915 -3.4915 -3.1647 -3.1647 -3.1464 -3.1464 -2.9109 -2.9109 -2.8898 -2.8898 -2.4576 -2.4576 -2.4507 -2.4507 4.0256 4.0256 4.0439 4.0439 4.6011 4.6011 4.6170 4.6170 4.9503 4.9503 4.9713 4.9713 5.4712 5.4712 5.5661 5.5661 6.0042 6.0042 6.0701 6.0701 6.2549 6.2549 6.2673 6.2673 6.7385 6.7385 6.7407 6.7407 7.0603 7.0603 7.2331 7.2331 7.5106 7.5106 7.5213 7.5213 8.2283 8.2283 8.3546 8.3546 8.4094 8.4094 8.4942 8.4942 8.7878 8.7878 8.8387 8.8387 9.0725 9.0725 9.1714 9.1714 9.5517 9.5517 9.5579 9.5579 11.9271 11.9271 11.9378 11.9378 12.2022 12.2022 12.2419 12.2419 12.8440 12.8440 12.8781 12.8781 13.0824 13.0824 13.1706 13.1706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8662 PWs) bands (ev): -58.6882 -58.6882 -58.6882 -58.6882 -57.9354 -57.9354 -57.9354 -57.9354 -31.5858 -31.5858 -31.5857 -31.5857 -30.8359 -30.8359 -30.8358 -30.8358 -22.9953 -22.9953 -22.9952 -22.9952 -22.8275 -22.8275 -22.8274 -22.8274 -22.2342 -22.2342 -22.2341 -22.2341 -22.0970 -22.0970 -22.0969 -22.0969 -3.3337 -3.3337 -3.3330 -3.3330 -2.8684 -2.8684 -2.8571 -2.8571 -2.6569 -2.6569 -2.6373 -2.6373 -2.3576 -2.3576 -2.3482 -2.3482 3.4229 3.4229 3.4348 3.4348 4.1720 4.1720 4.1885 4.1885 4.9223 4.9223 5.0144 5.0144 5.2442 5.2442 5.6390 5.6390 5.8898 5.8898 6.0505 6.0505 6.1468 6.1468 6.1947 6.1947 6.6126 6.6126 6.6172 6.6172 6.9217 6.9217 7.2726 7.2726 7.3411 7.3411 7.3511 7.3511 8.0111 8.0111 8.3831 8.3831 8.4401 8.4401 8.5772 8.5772 8.7778 8.7778 8.8378 8.8378 9.0171 9.0171 9.0927 9.0927 9.6226 9.6226 9.6421 9.6421 12.2096 12.2096 12.2107 12.2107 12.8186 12.8186 12.8402 12.8402 13.0367 13.0367 13.0438 13.0438 13.3918 13.3918 13.4268 13.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0458 ( 8680 PWs) bands (ev): -58.6882 -58.6882 -58.6882 -58.6882 -57.9354 -57.9354 -57.9354 -57.9354 -31.5858 -31.5858 -31.5858 -31.5858 -30.8359 -30.8359 -30.8359 -30.8359 -22.9953 -22.9953 -22.9953 -22.9953 -22.8275 -22.8275 -22.8274 -22.8274 -22.2342 -22.2342 -22.2342 -22.2342 -22.0970 -22.0970 -22.0970 -22.0970 -3.3335 -3.3335 -3.3332 -3.3332 -2.8657 -2.8657 -2.8601 -2.8601 -2.6519 -2.6519 -2.6422 -2.6422 -2.3552 -2.3552 -2.3505 -2.3505 3.4259 3.4259 3.4318 3.4318 4.1760 4.1760 4.1843 4.1843 4.9356 4.9356 4.9766 4.9766 5.3372 5.3372 5.5176 5.5176 5.9561 5.9561 6.0240 6.0240 6.1674 6.1674 6.1914 6.1914 6.6137 6.6137 6.6160 6.6160 6.9905 6.9905 7.1616 7.1616 7.3387 7.3387 7.3482 7.3482 8.1410 8.1410 8.3412 8.3412 8.4316 8.4316 8.4927 8.4927 8.8202 8.8202 8.8437 8.8437 9.0352 9.0352 9.0746 9.0746 9.6275 9.6275 9.6373 9.6373 12.2098 12.2098 12.2104 12.2104 12.8239 12.8239 12.8348 12.8348 13.0383 13.0383 13.0418 13.0418 13.4015 13.4015 13.4195 13.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8611 PWs) bands (ev): -58.6931 -58.6931 -58.6930 -58.6930 -57.9403 -57.9403 -57.9403 -57.9403 -31.5628 -31.5628 -31.5628 -31.5628 -30.8136 -30.8136 -30.8125 -30.8125 -22.8834 -22.8834 -22.8834 -22.8834 -22.8318 -22.8318 -22.8318 -22.8318 -22.1360 -22.1360 -22.1359 -22.1359 -22.0890 -22.0890 -22.0849 -22.0849 -4.2334 -4.2334 -4.2100 -4.2100 -3.7912 -3.7912 -3.6463 -3.6463 -3.5198 -3.5198 -3.3587 -3.3587 -2.7676 -2.7676 -2.7249 -2.7249 4.1783 4.1783 4.4760 4.4760 4.6749 4.6749 5.3700 5.3700 5.4304 5.4304 5.8165 5.8165 6.3184 6.3184 6.3529 6.3529 6.5048 6.5048 6.5893 6.5893 6.9936 6.9936 7.1612 7.1612 7.2331 7.2331 7.3678 7.3678 7.7026 7.7026 7.7605 7.7605 7.8200 7.8200 7.8961 7.8961 8.0982 8.0982 8.2822 8.2822 8.3273 8.3273 8.4784 8.4784 8.9073 8.9073 9.2405 9.2405 9.9464 9.9464 10.1086 10.1086 10.2425 10.2425 10.2764 10.2764 10.9259 10.9259 10.9856 10.9856 11.5978 11.5978 11.7751 11.7751 12.5647 12.5647 12.7220 12.7220 12.8131 12.8131 12.8965 12.8965 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 0.9660 0.9660 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0458 ( 8615 PWs) bands (ev): -58.6931 -58.6931 -58.6930 -58.6930 -57.9403 -57.9403 -57.9403 -57.9403 -31.5628 -31.5628 -31.5628 -31.5628 -30.8136 -30.8136 -30.8125 -30.8125 -22.8834 -22.8834 -22.8834 -22.8834 -22.8318 -22.8318 -22.8318 -22.8318 -22.1360 -22.1360 -22.1359 -22.1359 -22.0890 -22.0890 -22.0849 -22.0849 -4.2280 -4.2280 -4.2163 -4.2163 -3.7655 -3.7655 -3.6987 -3.6987 -3.4630 -3.4630 -3.3893 -3.3893 -2.7561 -2.7561 -2.7348 -2.7348 4.2227 4.2227 4.3475 4.3475 4.8555 4.8555 5.1297 5.1297 5.6234 5.6234 5.7667 5.7667 6.3169 6.3169 6.3480 6.3480 6.5268 6.5268 6.5685 6.5685 7.0492 7.0492 7.1393 7.1393 7.2420 7.2420 7.3027 7.3027 7.7202 7.7202 7.7860 7.7860 7.8269 7.8269 7.8732 7.8732 8.1023 8.1023 8.2645 8.2645 8.3613 8.3613 8.4403 8.4403 8.9837 8.9837 9.1706 9.1706 9.9770 9.9770 10.0886 10.0886 10.2446 10.2446 10.2762 10.2762 10.9376 10.9376 10.9710 10.9710 11.6398 11.6398 11.7278 11.7278 12.5801 12.5801 12.7411 12.7411 12.8202 12.8202 12.8657 12.8657 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 0.7511 0.7511 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 8659 PWs) bands (ev): -58.6902 -58.6902 -58.6902 -58.6902 -57.9375 -57.9375 -57.9375 -57.9375 -31.5762 -31.5762 -31.5762 -31.5762 -30.8277 -30.8277 -30.8251 -30.8251 -22.9443 -22.9443 -22.9443 -22.9443 -22.8346 -22.8346 -22.8346 -22.8346 -22.1881 -22.1881 -22.1795 -22.1795 -22.1039 -22.1039 -22.1027 -22.1027 -3.6314 -3.6314 -3.6164 -3.6164 -3.3511 -3.3511 -3.2934 -3.2934 -3.1002 -3.1002 -3.0368 -3.0368 -2.5300 -2.5300 -2.5163 -2.5163 4.6116 4.6116 4.7126 4.7126 4.9213 4.9213 5.0422 5.0422 5.0759 5.0759 5.2747 5.2747 5.4331 5.4331 5.4660 5.4660 5.9643 5.9643 6.2009 6.2009 6.2773 6.2773 6.4235 6.4235 6.6626 6.6626 6.6877 6.6877 7.1482 7.1482 7.2558 7.2558 7.3234 7.3234 7.4401 7.4401 7.7055 7.7055 7.7894 7.7894 8.0341 8.0341 8.2465 8.2465 8.6054 8.6054 8.7918 8.7918 9.6599 9.6599 9.8691 9.8691 10.0621 10.0621 10.1077 10.1077 11.1143 11.1143 11.2311 11.2311 12.1952 12.1952 12.3250 12.3250 12.5124 12.5124 12.8241 12.8241 13.0098 13.0098 13.0884 13.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0057 0.0057 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0458 ( 8660 PWs) bands (ev): -58.6902 -58.6902 -58.6902 -58.6902 -57.9375 -57.9375 -57.9375 -57.9375 -31.5763 -31.5763 -31.5762 -31.5762 -30.8277 -30.8277 -30.8251 -30.8251 -22.9444 -22.9444 -22.9443 -22.9443 -22.8347 -22.8347 -22.8346 -22.8346 -22.1881 -22.1881 -22.1795 -22.1795 -22.1038 -22.1038 -22.1027 -22.1027 -3.6279 -3.6279 -3.6204 -3.6204 -3.3390 -3.3390 -3.3086 -3.3086 -3.0878 -3.0878 -3.0457 -3.0457 -2.5267 -2.5267 -2.5194 -2.5194 4.6315 4.6315 4.6802 4.6802 4.9454 4.9454 4.9950 4.9950 5.1491 5.1491 5.2433 5.2433 5.4250 5.4250 5.4563 5.4563 6.0147 6.0147 6.1234 6.1234 6.3351 6.3351 6.4061 6.4061 6.6677 6.6677 6.6813 6.6813 7.1609 7.1609 7.2165 7.2165 7.3646 7.3646 7.4230 7.4230 7.7236 7.7236 7.7698 7.7698 8.0414 8.0414 8.2363 8.2363 8.6435 8.6435 8.7561 8.7561 9.6669 9.6669 9.8728 9.8728 10.0594 10.0594 10.1024 10.1024 11.1421 11.1421 11.2026 11.2026 12.2167 12.2167 12.2837 12.2837 12.5673 12.5673 12.7789 12.7789 13.0189 13.0189 13.0591 13.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0070 0.0070 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 8656 PWs) bands (ev): -58.6882 -58.6882 -58.6882 -58.6882 -57.9354 -57.9354 -57.9354 -57.9354 -31.5857 -31.5857 -31.5857 -31.5857 -30.8377 -30.8377 -30.8339 -30.8339 -22.9872 -22.9872 -22.9872 -22.9872 -22.8360 -22.8360 -22.8359 -22.8359 -22.2316 -22.2316 -22.2167 -22.2167 -22.1081 -22.1081 -22.1068 -22.1068 -3.2763 -3.2763 -3.2744 -3.2744 -2.9483 -2.9483 -2.9375 -2.9375 -2.6918 -2.6918 -2.6221 -2.6221 -2.3526 -2.3526 -2.3444 -2.3444 3.7832 3.7832 3.7969 3.7969 4.4499 4.4499 4.5024 4.5024 4.9399 4.9399 4.9851 4.9851 5.3298 5.3298 5.5769 5.5769 5.9955 5.9955 6.1047 6.1047 6.1745 6.1745 6.2571 6.2571 6.3930 6.3930 6.4746 6.4746 6.8958 6.8958 7.0042 7.0042 7.1060 7.1060 7.2463 7.2463 7.3697 7.3697 7.4487 7.4487 7.8245 7.8245 8.0061 8.0061 8.2482 8.2482 8.5229 8.5229 9.6489 9.6489 9.9216 9.9216 9.9579 9.9579 10.1561 10.1561 11.8308 11.8308 11.8534 11.8534 12.5974 12.5974 12.6198 12.6198 12.8334 12.8334 12.9501 12.9501 13.2726 13.2726 13.4926 13.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.9244 0.9244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0458 ( 8672 PWs) bands (ev): -58.6882 -58.6882 -58.6882 -58.6882 -57.9354 -57.9354 -57.9354 -57.9354 -31.5857 -31.5857 -31.5857 -31.5857 -30.8377 -30.8377 -30.8339 -30.8339 -22.9873 -22.9873 -22.9873 -22.9873 -22.8360 -22.8360 -22.8360 -22.8360 -22.2317 -22.2317 -22.2168 -22.2168 -22.1081 -22.1081 -22.1069 -22.1069 -3.2758 -3.2758 -3.2749 -3.2749 -2.9461 -2.9461 -2.9398 -2.9398 -2.6911 -2.6911 -2.6227 -2.6227 -2.3512 -2.3512 -2.3457 -2.3457 3.7866 3.7866 3.7934 3.7934 4.4509 4.4509 4.5011 4.5011 4.9485 4.9485 4.9707 4.9707 5.3809 5.3809 5.5081 5.5081 6.0491 6.0491 6.1033 6.1033 6.1711 6.1711 6.2177 6.2177 6.4227 6.4227 6.4605 6.4605 6.9281 6.9281 6.9857 6.9857 7.1041 7.1041 7.2072 7.2072 7.3967 7.3967 7.4353 7.4353 7.8273 7.8273 8.0087 8.0087 8.3163 8.3163 8.4533 8.4533 9.6879 9.6879 9.8565 9.8565 9.9920 9.9920 10.1564 10.1564 11.8364 11.8364 11.8480 11.8480 12.6019 12.6019 12.6134 12.6134 12.8427 12.8427 12.9396 12.9396 13.2751 13.2751 13.4757 13.4757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5002 0.5002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8677 PWs) bands (ev): -58.6882 -58.6882 -58.6882 -58.6882 -57.9355 -57.9355 -57.9354 -57.9354 -31.5858 -31.5858 -31.5856 -31.5856 -30.8384 -30.8384 -30.8331 -30.8331 -22.9783 -22.9783 -22.9782 -22.9782 -22.8456 -22.8456 -22.8454 -22.8454 -22.2239 -22.2239 -22.1996 -22.1996 -22.1230 -22.1230 -22.1180 -22.1180 -3.1538 -3.1538 -3.1509 -3.1509 -3.0903 -3.0903 -3.0828 -3.0828 -2.7157 -2.7157 -2.6190 -2.6190 -2.3474 -2.3474 -2.3412 -2.3412 4.3791 4.3791 4.3873 4.3873 4.7967 4.7967 4.9152 4.9152 4.9378 4.9378 5.0306 5.0306 5.4172 5.4172 5.5199 5.5199 5.7196 5.7196 5.9970 5.9970 6.1423 6.1423 6.2093 6.2093 6.2737 6.2737 6.3509 6.3509 6.3871 6.3871 6.6042 6.6042 6.8255 6.8255 6.9731 6.9731 7.1087 7.1087 7.1930 7.1930 7.2942 7.2942 7.4766 7.4766 8.3168 8.3168 8.3912 8.3912 9.9452 9.9452 10.2198 10.2198 10.7227 10.7227 10.7728 10.7728 10.9918 10.9918 11.1044 11.1044 12.4987 12.4987 12.5659 12.5659 12.5733 12.5733 12.7807 12.7807 13.1403 13.1403 13.2551 13.2551 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 0.9689 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0458 ( 8664 PWs) bands (ev): -58.6882 -58.6882 -58.6882 -58.6882 -57.9354 -57.9354 -57.9354 -57.9354 -31.5857 -31.5857 -31.5856 -31.5856 -30.8384 -30.8384 -30.8331 -30.8331 -22.9782 -22.9782 -22.9782 -22.9782 -22.8455 -22.8455 -22.8455 -22.8455 -22.2239 -22.2239 -22.1996 -22.1996 -22.1229 -22.1229 -22.1179 -22.1179 -3.1538 -3.1538 -3.1509 -3.1509 -3.0903 -3.0903 -3.0828 -3.0828 -2.7157 -2.7157 -2.6190 -2.6190 -2.3474 -2.3474 -2.3412 -2.3412 4.3809 4.3809 4.3852 4.3852 4.8135 4.8135 4.8664 4.8664 4.9799 4.9799 5.0213 5.0213 5.4156 5.4156 5.5096 5.5096 5.7798 5.7798 5.9091 5.9091 6.1564 6.1564 6.1958 6.1958 6.3023 6.3023 6.3477 6.3477 6.4468 6.4468 6.5581 6.5581 6.8434 6.8434 6.9523 6.9523 7.0863 7.0863 7.1807 7.1807 7.3561 7.3561 7.4517 7.4517 8.3313 8.3313 8.3762 8.3762 9.9457 9.9457 10.2180 10.2180 10.7370 10.7370 10.7625 10.7625 11.0169 11.0169 11.0733 11.0733 12.5275 12.5275 12.5648 12.5648 12.5995 12.5995 12.7075 12.7075 13.1838 13.1838 13.2382 13.2382 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 0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8659 PWs) bands (ev): -58.6873 -58.6873 -58.6873 -58.6873 -57.9346 -57.9346 -57.9346 -57.9346 -31.5896 -31.5896 -31.5895 -31.5895 -30.8428 -30.8428 -30.8364 -30.8364 -22.9914 -22.9914 -22.9913 -22.9913 -22.8510 -22.8510 -22.8509 -22.8509 -22.2386 -22.2386 -22.2059 -22.2059 -22.1333 -22.1333 -22.1238 -22.1238 -3.0440 -3.0440 -3.0438 -3.0438 -2.8763 -2.8763 -2.8756 -2.8756 -2.5425 -2.5425 -2.4140 -2.4140 -2.2692 -2.2692 -2.2627 -2.2627 4.2101 4.2101 4.2252 4.2252 4.8444 4.8444 4.9326 4.9326 4.9504 4.9504 4.9802 4.9802 5.1550 5.1550 5.2477 5.2477 5.5090 5.5090 5.5246 5.5246 6.0714 6.0714 6.1153 6.1153 6.3161 6.3161 6.4014 6.4014 6.4248 6.4248 6.4661 6.4661 6.5979 6.5979 6.7598 6.7598 6.8278 6.8278 7.0541 7.0541 7.0832 7.0832 7.3104 7.3104 8.0586 8.0586 8.1337 8.1337 10.2534 10.2534 10.5588 10.5588 10.7589 10.7589 10.8160 10.8160 11.6573 11.6573 11.6863 11.6863 11.9594 11.9594 11.9962 11.9962 12.3095 12.3095 12.3836 12.3836 13.2961 13.2961 13.5258 13.5258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0458 ( 8675 PWs) bands (ev): -58.6873 -58.6873 -58.6873 -58.6873 -57.9346 -57.9346 -57.9346 -57.9346 -31.5896 -31.5896 -31.5895 -31.5895 -30.8429 -30.8429 -30.8364 -30.8364 -22.9914 -22.9914 -22.9913 -22.9913 -22.8510 -22.8510 -22.8509 -22.8509 -22.2387 -22.2387 -22.2060 -22.2060 -22.1333 -22.1333 -22.1238 -22.1238 -3.0440 -3.0440 -3.0439 -3.0439 -2.8762 -2.8762 -2.8756 -2.8756 -2.5425 -2.5425 -2.4140 -2.4140 -2.2692 -2.2692 -2.2627 -2.2627 4.2137 4.2137 4.2214 4.2214 4.8458 4.8458 4.9327 4.9327 4.9513 4.9513 4.9777 4.9777 5.1578 5.1578 5.2443 5.2443 5.5112 5.5112 5.5219 5.5219 6.0769 6.0769 6.1168 6.1168 6.3369 6.3369 6.3858 6.3858 6.4018 6.4018 6.4517 6.4517 6.6408 6.6408 6.7280 6.7280 6.8769 6.8769 6.9700 6.9700 7.1424 7.1424 7.3005 7.3005 8.0734 8.0734 8.1196 8.1196 10.2571 10.2571 10.5533 10.5533 10.7698 10.7698 10.8057 10.8057 11.6582 11.6582 11.6876 11.6876 11.9543 11.9543 12.0022 12.0022 12.3095 12.3095 12.3825 12.3825 13.3097 13.3097 13.4567 13.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9920 ev ! total energy = -729.70876054 Ry Harris-Foulkes estimate = -729.70876055 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.56121399 Ry hartree contribution = 156.89609790 Ry xc contribution = -215.08462787 Ry ewald contribution = -430.95858518 Ry smearing contrib. (-TS) = -0.00043141 Ry convergence has been achieved in 13 iterations Writing output data file TaSe2.save init_run : 5.13s CPU 5.27s WALL ( 1 calls) electrons : 226.75s CPU 229.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.87s CPU 4.95s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 199.86s CPU 201.45s WALL ( 14 calls) sum_band : 25.76s CPU 26.05s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.08s WALL ( 14 calls) newd : 0.87s CPU 0.90s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 580 calls) cegterg : 198.08s CPU 199.56s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.66s WALL ( 280 calls) addusdens : 0.42s CPU 0.42s WALL ( 14 calls) Called by *egterg: h_psi : 115.55s CPU 116.75s WALL ( 1244 calls) s_psi : 4.52s CPU 4.42s WALL ( 1244 calls) g_psi : 0.04s CPU 0.07s WALL ( 944 calls) cdiaghg : 66.82s CPU 67.03s WALL ( 1204 calls) cegterg:over : 7.10s CPU 7.11s WALL ( 944 calls) cegterg:upda : 3.34s CPU 3.37s WALL ( 944 calls) cegterg:last : 1.45s CPU 1.49s WALL ( 280 calls) cdiaghg:chol : 2.28s CPU 2.34s WALL ( 1204 calls) cdiaghg:inve : 1.75s CPU 1.74s WALL ( 1204 calls) cdiaghg:para : 5.46s CPU 5.52s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 105.76s CPU 106.93s WALL ( 1244 calls) h_psi:vnl : 9.70s CPU 9.74s WALL ( 1244 calls) add_vuspsi : 4.22s CPU 4.21s WALL ( 1244 calls) General routines calbec : 7.56s CPU 7.61s WALL ( 1524 calls) fft : 0.35s CPU 0.35s WALL ( 428 calls) ffts : 0.07s CPU 0.06s WALL ( 112 calls) fftw : 124.58s CPU 125.98s WALL ( 415000 calls) interpolate : 0.15s CPU 0.15s WALL ( 112 calls) Parallel routines fft_scatter : 106.32s CPU 107.62s WALL ( 415540 calls) PWSCF : 4m 2.52s CPU 4m 7.48s WALL This run was terminated on: 9:16:22 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=