Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 57 16 4493 1541 234 Max 116 58 17 4497 1555 237 Sum 4153 2053 583 161819 55685 8439 bravais-lattice index = 14 lattice parameter (alat) = 12.0357 a.u. unit-cell volume = 1128.9092 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 416.0000 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)= 12.035665 celldm(2)= 1.000000 celldm(3)= 0.747684 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 0.747684 ) 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 1.337463 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -0.3738420 ) 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 ) ( 0.3738420 ) 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 ) ( -0.3738420 ) 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 ) ( -0.3738420 ) 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 ) ( 0.3738420 ) 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 ) ( 0.3738420 ) 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 ) ( 0.3738420 ) 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 ) ( -0.3738420 ) 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 ) ( 0.3738420 ) 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 ) ( 0.3738420 ) 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 ) ( -0.3738420 ) 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 ) ( -0.3738420 ) 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 = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2229105), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4458211), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6687316), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2229105), wk = 0.0800000 k( 7) = ( 0.0000000 0.2309401 0.4458211), wk = 0.0800000 k( 8) = ( 0.0000000 0.2309401 -0.6687316), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2229105), wk = 0.0800000 k( 11) = ( 0.0000000 0.4618802 0.4458211), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.6687316), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2229105), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4458211), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6687316), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2229105), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4458211), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6687316), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0800000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0800000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 161819 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 55685 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 394, 112) NL pseudopotentials 0.82 Mb ( 197, 272) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4495) G-vector shells 0.01 Mb ( 1897) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 394, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.93 Mb ( 272, 2, 112) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 93.99440, renormalised to 94.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 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 = 4.75E-04, avg # of iterations = 4.7 total cpu time spent up to now is 25.8 secs total energy = -793.63020735 Ry Harris-Foulkes estimate = -794.06163195 Ry estimated scf accuracy < 0.54628964 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 5.7 total cpu time spent up to now is 42.0 secs total energy = -793.67436638 Ry Harris-Foulkes estimate = -794.37876356 Ry estimated scf accuracy < 1.74192241 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 6.0 total cpu time spent up to now is 57.8 secs total energy = -793.94425520 Ry Harris-Foulkes estimate = -793.95339083 Ry estimated scf accuracy < 0.01515488 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 5.5 total cpu time spent up to now is 73.9 secs total energy = -793.95044119 Ry Harris-Foulkes estimate = -793.95135717 Ry estimated scf accuracy < 0.00193621 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 4.2 total cpu time spent up to now is 86.0 secs total energy = -793.95104240 Ry Harris-Foulkes estimate = -793.95114173 Ry estimated scf accuracy < 0.00021861 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 4.8 total cpu time spent up to now is 99.3 secs total energy = -793.95111660 Ry Harris-Foulkes estimate = -793.95115797 Ry estimated scf accuracy < 0.00008611 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 4.8 total cpu time spent up to now is 109.4 secs total energy = -793.95114081 Ry Harris-Foulkes estimate = -793.95114472 Ry estimated scf accuracy < 0.00001246 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.5 total cpu time spent up to now is 120.5 secs total energy = -793.95114406 Ry Harris-Foulkes estimate = -793.95114434 Ry estimated scf accuracy < 0.00000061 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 4.8 total cpu time spent up to now is 135.3 secs total energy = -793.95114476 Ry Harris-Foulkes estimate = -793.95114485 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 4.3 total cpu time spent up to now is 145.9 secs total energy = -793.95114480 Ry Harris-Foulkes estimate = -793.95114481 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 4.6 total cpu time spent up to now is 160.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6963 PWs) bands (ev): -36.7453 -36.7453 -36.7443 -36.7443 -15.7136 -15.7136 -15.7069 -15.7069 -15.2232 -15.2232 -15.2154 -15.2154 -15.1886 -15.1886 -15.1796 -15.1796 3.9070 3.9070 4.6126 4.6126 4.6508 4.6508 4.6710 4.6710 4.7037 4.7037 4.7153 4.7153 4.7474 4.7474 4.8128 4.8128 4.8936 4.8936 4.9045 4.9045 4.9139 4.9139 4.9185 4.9185 4.9860 4.9860 6.2046 6.2046 6.3010 6.3010 6.3953 6.3953 6.5127 6.5127 6.5326 6.5326 6.8225 6.8225 6.8601 6.8601 6.8994 6.8994 6.9061 6.9061 6.9434 6.9434 6.9813 6.9813 7.0077 7.0077 7.0758 7.0758 7.4704 7.4704 7.5322 7.5322 7.5419 7.5419 7.7104 7.7104 7.8272 7.8272 9.9131 9.9131 10.1901 10.1901 10.2956 10.2956 10.5339 10.5339 10.5647 10.5647 10.7526 10.7526 12.1556 12.1556 14.1754 14.1754 14.2007 14.2007 14.5120 14.5120 14.5982 14.5982 14.9897 14.9897 15.3454 15.3454 15.3646 15.3646 15.5853 15.5853 15.6860 15.6860 15.8468 15.8468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2229 ( 6945 PWs) bands (ev): -36.7452 -36.7452 -36.7443 -36.7443 -15.7133 -15.7133 -15.7075 -15.7075 -15.2233 -15.2233 -15.2165 -15.2165 -15.1878 -15.1878 -15.1800 -15.1800 4.1136 4.1136 4.6118 4.6118 4.6453 4.6453 4.6545 4.6545 4.6650 4.6650 4.7023 4.7023 4.7343 4.7343 4.8072 4.8072 4.9236 4.9236 4.9434 4.9434 4.9482 4.9482 4.9654 4.9654 4.9903 4.9903 6.2339 6.2339 6.2928 6.2928 6.3969 6.3969 6.5305 6.5305 6.5622 6.5622 6.5703 6.5703 6.8761 6.8761 6.8922 6.8922 6.9658 6.9658 6.9768 6.9768 7.0105 7.0105 7.0399 7.0399 7.1406 7.1406 7.2964 7.2964 7.4895 7.4895 7.7280 7.7280 7.7387 7.7387 7.7969 7.7969 9.5648 9.5648 10.0234 10.0234 10.2799 10.2799 10.7251 10.7251 10.8017 10.8017 11.0377 11.0377 11.9332 11.9332 13.6602 13.6602 13.7545 13.7545 14.0427 14.0427 14.2204 14.2204 15.2764 15.2764 15.2862 15.2862 15.4919 15.4919 15.6431 15.6431 15.7107 15.7107 15.8103 15.8103 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 0.0002 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 k = 0.0000 0.0000 0.4458 ( 6980 PWs) bands (ev): -36.7449 -36.7449 -36.7444 -36.7444 -15.7126 -15.7126 -15.7092 -15.7092 -15.2232 -15.2232 -15.2192 -15.2192 -15.1858 -15.1858 -15.1812 -15.1812 4.5108 4.5108 4.5800 4.5800 4.6073 4.6073 4.6299 4.6299 4.7324 4.7324 4.8100 4.8100 4.8268 4.8268 4.8796 4.8796 4.9017 4.9017 4.9334 4.9334 4.9401 4.9401 4.9568 4.9568 5.0594 5.0594 6.2057 6.2057 6.3216 6.3216 6.3329 6.3329 6.3944 6.3944 6.4919 6.4919 6.6985 6.6985 6.8960 6.8960 6.9193 6.9193 6.9604 6.9604 7.0241 7.0241 7.0591 7.0591 7.1085 7.1085 7.2345 7.2345 7.3152 7.3152 7.3209 7.3209 7.7273 7.7273 7.7534 7.7534 7.8685 7.8685 8.1044 8.1044 10.4157 10.4157 10.6013 10.6013 11.2443 11.2443 11.3490 11.3490 11.7027 11.7027 12.0536 12.0536 12.4868 12.4868 12.6992 12.6992 13.0600 13.0600 13.4082 13.4082 15.1670 15.1670 15.2492 15.2492 15.2753 15.2753 15.4138 15.4138 15.6255 15.6255 15.6654 15.6654 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 0.0000 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 0.0000-0.6687 ( 6968 PWs) bands (ev): -36.7447 -36.7447 -36.7447 -36.7447 -15.7111 -15.7111 -15.7111 -15.7111 -15.2218 -15.2218 -15.2218 -15.2218 -15.1833 -15.1833 -15.1833 -15.1833 4.5973 4.5973 4.5973 4.5973 4.6849 4.6849 4.6849 4.6849 4.7365 4.7365 4.7365 4.7365 4.8283 4.8283 4.8283 4.8283 4.9130 4.9130 4.9130 4.9130 4.9303 4.9303 4.9303 4.9303 5.8238 5.8238 5.8238 5.8238 6.3394 6.3394 6.3394 6.3394 6.4912 6.4912 6.4912 6.4912 6.6217 6.6217 6.6217 6.6217 7.0056 7.0056 7.0056 7.0056 7.1148 7.1148 7.1148 7.1148 7.1763 7.1763 7.1763 7.1763 7.2372 7.2372 7.2372 7.2372 7.6659 7.6659 7.6659 7.6659 7.7611 7.7611 7.7611 7.7611 11.1498 11.1498 11.1498 11.1498 11.2638 11.2638 11.2638 11.2638 12.1400 12.1400 12.1400 12.1400 12.1574 12.1574 12.1574 12.1574 12.5989 12.5989 12.5989 12.5989 14.9458 14.9458 14.9458 14.9458 15.4277 15.4277 15.4277 15.4277 15.4392 15.4392 15.4392 15.4392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6916 PWs) bands (ev): -36.7452 -36.7452 -36.7443 -36.7443 -15.7132 -15.7132 -15.7076 -15.7076 -15.2227 -15.2227 -15.2162 -15.2162 -15.1880 -15.1880 -15.1806 -15.1806 4.1168 4.1168 4.6509 4.6509 4.7077 4.7077 4.7239 4.7239 4.7288 4.7288 4.7532 4.7532 4.7937 4.7937 4.8321 4.8321 4.8596 4.8596 4.9254 4.9254 4.9436 4.9436 4.9842 4.9842 5.0023 5.0023 6.1377 6.1377 6.2487 6.2487 6.4449 6.4449 6.5321 6.5321 6.5731 6.5731 6.7500 6.7500 6.7744 6.7744 6.8027 6.8027 6.8762 6.8762 6.9253 6.9253 6.9961 6.9961 7.0532 7.0532 7.1432 7.1432 7.3039 7.3039 7.4488 7.4488 7.5695 7.5695 7.6369 7.6369 7.7996 7.7996 8.5194 8.5194 9.4121 9.4121 9.6603 9.6603 11.2592 11.2592 11.4746 11.4746 12.2330 12.2330 12.4518 12.4518 13.9592 13.9592 14.1186 14.1186 14.7227 14.7227 14.8263 14.8263 14.8549 14.8549 14.9514 14.9514 15.0547 15.0547 15.3816 15.3816 15.8425 15.8425 16.0675 16.0675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2229 ( 6938 PWs) bands (ev): -36.7451 -36.7451 -36.7444 -36.7444 -15.7131 -15.7131 -15.7082 -15.7082 -15.2229 -15.2229 -15.2173 -15.2173 -15.1874 -15.1874 -15.1809 -15.1809 4.3083 4.3083 4.6536 4.6536 4.6642 4.6642 4.6888 4.6888 4.7237 4.7237 4.7623 4.7623 4.7856 4.7856 4.8480 4.8480 4.9088 4.9088 4.9641 4.9641 4.9704 4.9704 4.9907 4.9907 5.0239 5.0239 6.1807 6.1807 6.3044 6.3044 6.3985 6.3985 6.5064 6.5064 6.5334 6.5334 6.6314 6.6314 6.7849 6.7849 6.8670 6.8670 6.8908 6.8908 6.9468 6.9468 7.0225 7.0225 7.0909 7.0909 7.1422 7.1422 7.2272 7.2272 7.4405 7.4405 7.6296 7.6296 7.6604 7.6604 7.7405 7.7405 8.6564 8.6564 9.4593 9.4593 9.7691 9.7691 10.4702 10.4702 11.4490 11.4490 12.3560 12.3560 12.8283 12.8283 13.2538 13.2538 13.4329 13.4329 14.2996 14.2996 14.4833 14.4833 14.9817 14.9817 15.1004 15.1004 15.3208 15.3208 15.6552 15.6552 15.8772 15.8772 15.9807 15.9807 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4458 ( 6954 PWs) bands (ev): -36.7449 -36.7449 -36.7445 -36.7445 -15.7124 -15.7124 -15.7097 -15.7097 -15.2230 -15.2230 -15.2198 -15.2198 -15.1856 -15.1856 -15.1819 -15.1819 4.6126 4.6126 4.6331 4.6331 4.6521 4.6521 4.6820 4.6820 4.7865 4.7865 4.8216 4.8216 4.8702 4.8702 4.8951 4.8951 4.9158 4.9158 4.9357 4.9357 4.9645 4.9645 4.9796 4.9796 5.2228 5.2228 6.2011 6.2011 6.3238 6.3238 6.3647 6.3647 6.3724 6.3724 6.4865 6.4865 6.7102 6.7102 6.8307 6.8307 6.8721 6.8721 6.8948 6.8948 7.0208 7.0208 7.0378 7.0378 7.1198 7.1198 7.1822 7.1822 7.2653 7.2653 7.3068 7.3068 7.5735 7.5735 7.6600 7.6600 7.7521 7.7521 8.3967 8.3967 9.1517 9.1517 10.1278 10.1278 10.4649 10.4649 11.6404 11.6404 11.8548 11.8548 12.4320 12.4320 12.7228 12.7228 13.3157 13.3157 13.5778 13.5778 13.8258 13.8258 15.0965 15.0965 15.1317 15.1317 15.1947 15.1947 15.5063 15.5063 15.6709 15.6709 15.7283 15.7283 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 0.0945 0.0945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6687 ( 6966 PWs) bands (ev): -36.7446 -36.7446 -36.7446 -36.7446 -15.7113 -15.7113 -15.7113 -15.7113 -15.2220 -15.2220 -15.2220 -15.2220 -15.1836 -15.1836 -15.1836 -15.1836 4.6639 4.6639 4.6639 4.6639 4.7115 4.7115 4.7115 4.7115 4.7827 4.7827 4.7827 4.7827 4.8570 4.8570 4.8570 4.8570 4.9365 4.9365 4.9365 4.9365 4.9687 4.9687 4.9687 4.9687 5.9078 5.9078 5.9078 5.9078 6.3346 6.3346 6.3346 6.3346 6.5008 6.5008 6.5008 6.5008 6.6338 6.6338 6.6338 6.6338 6.9023 6.9023 6.9023 6.9023 7.0497 7.0497 7.0497 7.0497 7.1385 7.1385 7.1385 7.1385 7.3620 7.3620 7.3620 7.3620 7.5741 7.5741 7.5741 7.5741 7.7107 7.7107 7.7107 7.7107 9.9833 9.9833 9.9833 9.9833 10.8414 10.8414 10.8414 10.8414 11.9874 11.9874 11.9874 11.9874 12.9650 12.9650 12.9650 12.9650 13.5518 13.5518 13.5518 13.5518 14.9348 14.9348 14.9348 14.9348 15.4063 15.4063 15.4063 15.4063 15.4701 15.4701 15.4701 15.4701 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 0.4148 0.4148 0.4148 0.4148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6948 PWs) bands (ev): -36.7450 -36.7450 -36.7445 -36.7445 -15.7123 -15.7123 -15.7093 -15.7093 -15.2215 -15.2215 -15.2181 -15.2181 -15.1868 -15.1868 -15.1828 -15.1828 4.5350 4.5350 4.7209 4.7209 4.7482 4.7482 4.7667 4.7667 4.7936 4.7936 4.8226 4.8226 4.8574 4.8574 4.8902 4.8902 4.9408 4.9408 4.9914 4.9914 5.0179 5.0179 5.0492 5.0492 5.1254 5.1254 5.9282 5.9282 6.2089 6.2089 6.2855 6.2855 6.5052 6.5052 6.5652 6.5652 6.6964 6.6964 6.7295 6.7295 6.7723 6.7723 6.8267 6.8267 6.9031 6.9031 6.9796 6.9796 7.0522 7.0522 7.0972 7.0972 7.2080 7.2080 7.2661 7.2661 7.3894 7.3894 7.4963 7.4963 7.6071 7.6071 7.7595 7.7595 8.8235 8.8235 9.4003 9.4003 12.2573 12.2573 12.3104 12.3104 12.4875 12.4875 13.3871 13.3871 13.6201 13.6201 13.8708 13.8708 14.1381 14.1381 14.4368 14.4368 14.8337 14.8337 14.9587 14.9587 15.3589 15.3589 15.4779 15.4779 15.5405 15.5405 16.3072 16.3072 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2229 ( 6960 PWs) bands (ev): -36.7449 -36.7449 -36.7445 -36.7445 -15.7123 -15.7123 -15.7097 -15.7097 -15.2220 -15.2220 -15.2190 -15.2190 -15.1864 -15.1864 -15.1829 -15.1829 4.6213 4.6213 4.6805 4.6805 4.7514 4.7514 4.7744 4.7744 4.8257 4.8257 4.8299 4.8299 4.8824 4.8824 4.8897 4.8897 4.9389 4.9389 4.9980 4.9980 5.0277 5.0277 5.0442 5.0442 5.2518 5.2518 6.0586 6.0586 6.2601 6.2601 6.3299 6.3299 6.4941 6.4941 6.5559 6.5559 6.5909 6.5909 6.7092 6.7092 6.7805 6.7805 6.8362 6.8362 6.9312 6.9312 6.9726 6.9726 7.0333 7.0333 7.1212 7.1212 7.2402 7.2402 7.2881 7.2881 7.3633 7.3633 7.5050 7.5050 7.6111 7.6111 7.6647 7.6647 9.0989 9.0989 9.5103 9.5103 10.6736 10.6736 12.2408 12.2408 12.3421 12.3421 13.0861 13.0861 13.3433 13.3433 13.9769 13.9769 14.2199 14.2199 14.7653 14.7653 14.9295 14.9295 15.0301 15.0301 15.3686 15.3686 15.5211 15.5211 15.6112 15.6112 16.3511 16.3511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4458 ( 6935 PWs) bands (ev): -36.7448 -36.7448 -36.7445 -36.7445 -15.7121 -15.7121 -15.7106 -15.7106 -15.2226 -15.2226 -15.2208 -15.2208 -15.1852 -15.1852 -15.1832 -15.1832 4.6581 4.6581 4.7457 4.7457 4.7535 4.7535 4.7873 4.7873 4.8340 4.8340 4.8662 4.8662 4.8938 4.8938 4.9320 4.9320 4.9739 4.9739 5.0029 5.0029 5.0257 5.0257 5.0393 5.0393 5.6614 5.6614 6.2158 6.2158 6.3151 6.3151 6.3926 6.3926 6.4298 6.4298 6.4944 6.4944 6.6045 6.6045 6.7331 6.7331 6.7879 6.7879 6.8781 6.8781 6.9208 6.9208 6.9589 6.9589 6.9851 6.9851 7.1543 7.1543 7.2255 7.2255 7.3137 7.3137 7.3540 7.3540 7.5160 7.5160 7.6675 7.6675 7.8249 7.8249 8.9191 8.9191 9.6408 9.6408 9.8636 9.8636 11.0863 11.0863 11.5361 11.5361 12.7248 12.7248 13.3255 13.3255 13.9440 13.9440 14.4336 14.4336 14.5192 14.5192 14.9615 14.9615 15.0828 15.0828 15.1876 15.1876 15.5878 15.5878 15.7956 15.7956 15.9368 15.9369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6687 ( 6932 PWs) bands (ev): -36.7446 -36.7446 -36.7446 -36.7446 -15.7116 -15.7116 -15.7116 -15.7116 -15.2223 -15.2223 -15.2223 -15.2223 -15.1840 -15.1840 -15.1840 -15.1840 4.7222 4.7222 4.7222 4.7222 4.7925 4.7925 4.7925 4.7925 4.8492 4.8492 4.8492 4.8492 4.8837 4.8837 4.8837 4.8837 5.0157 5.0157 5.0157 5.0157 5.0457 5.0457 5.0457 5.0457 6.1367 6.1367 6.1367 6.1367 6.3579 6.3579 6.3579 6.3579 6.5144 6.5144 6.5144 6.5144 6.6344 6.6344 6.6344 6.6344 6.7672 6.7672 6.7672 6.7672 6.9253 6.9253 6.9253 6.9253 7.0287 7.0287 7.0287 7.0287 7.3216 7.3216 7.3216 7.3216 7.5413 7.5413 7.5413 7.5413 7.8210 7.8210 7.8210 7.8210 8.7798 8.7798 8.7798 8.7798 10.5330 10.5330 10.5330 10.5330 11.6755 11.6755 11.6755 11.6755 13.6701 13.6701 13.6701 13.6701 14.5131 14.5131 14.5131 14.5131 14.8895 14.8895 14.8895 14.8895 15.4889 15.4889 15.4889 15.4889 15.5946 15.5946 15.5946 15.5946 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6956 PWs) bands (ev): -36.7450 -36.7450 -36.7445 -36.7445 -15.7126 -15.7126 -15.7089 -15.7089 -15.2219 -15.2219 -15.2177 -15.2177 -15.1872 -15.1872 -15.1823 -15.1823 4.4587 4.4587 4.7038 4.7038 4.7343 4.7343 4.7799 4.7799 4.7914 4.7914 4.8278 4.8278 4.8347 4.8347 4.8704 4.8704 4.8834 4.8834 4.9828 4.9828 4.9988 4.9988 5.0194 5.0194 5.0661 5.0661 6.0262 6.0262 6.2053 6.2053 6.3452 6.3452 6.5335 6.5335 6.5939 6.5939 6.6855 6.6855 6.7324 6.7324 6.7624 6.7624 6.8442 6.8442 6.9014 6.9014 6.9895 6.9895 7.0410 7.0410 7.1297 7.1297 7.2220 7.2220 7.3692 7.3692 7.4466 7.4466 7.5592 7.5592 7.7550 7.7550 7.9045 7.9045 8.1319 8.1319 10.4356 10.4356 11.1013 11.1013 12.2836 12.2836 12.6183 12.6183 13.3127 13.3127 13.8854 13.8854 14.0077 14.0077 14.2167 14.2167 14.5871 14.5871 14.8939 14.8939 14.9841 14.9841 14.9969 14.9969 15.3641 15.3641 15.7264 15.7264 15.8334 15.8334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2229 ( 6928 PWs) bands (ev): -36.7449 -36.7449 -36.7445 -36.7445 -15.7125 -15.7125 -15.7093 -15.7093 -15.2222 -15.2222 -15.2185 -15.2185 -15.1866 -15.1866 -15.1824 -15.1824 4.5904 4.5904 4.6985 4.6985 4.7149 4.7149 4.7427 4.7427 4.8005 4.8005 4.8290 4.8290 4.8643 4.8643 4.8945 4.8945 4.9108 4.9108 4.9803 4.9803 5.0043 5.0043 5.0373 5.0373 5.1465 5.1465 6.1147 6.1147 6.2691 6.2691 6.3453 6.3453 6.5057 6.5057 6.5624 6.5624 6.6029 6.6029 6.7029 6.7029 6.8168 6.8168 6.8491 6.8491 6.9134 6.9134 7.0310 7.0310 7.0405 7.0405 7.1325 7.1325 7.2201 7.2201 7.3152 7.3152 7.4958 7.4958 7.5816 7.5816 7.6448 7.6448 7.9904 7.9904 8.3397 8.3397 10.2077 10.2077 11.0372 11.0372 11.2362 11.2362 12.7426 12.7426 12.8448 12.8448 13.6848 13.6848 13.7944 13.7944 14.2756 14.2756 14.7107 14.7107 14.8186 14.8186 15.0163 15.0163 15.3319 15.3319 15.4128 15.4128 15.8569 15.8569 15.8758 15.8758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4458 ( 6935 PWs) bands (ev): -36.7448 -36.7448 -36.7445 -36.7445 -15.7122 -15.7122 -15.7104 -15.7104 -15.2227 -15.2227 -15.2206 -15.2206 -15.1853 -15.1853 -15.1829 -15.1829 4.6649 4.6649 4.7118 4.7118 4.7431 4.7431 4.7866 4.7866 4.8270 4.8270 4.8494 4.8494 4.9039 4.9039 4.9291 4.9291 4.9495 4.9495 4.9722 4.9722 5.0032 5.0032 5.0285 5.0285 5.5173 5.5173 6.2021 6.2021 6.3339 6.3339 6.3557 6.3557 6.4088 6.4088 6.4938 6.4938 6.6771 6.6771 6.7166 6.7166 6.8088 6.8088 6.8479 6.8479 6.9584 6.9584 6.9976 6.9976 7.0656 7.0656 7.1550 7.1550 7.2361 7.2361 7.2889 7.2889 7.4077 7.4077 7.5427 7.5427 7.6549 7.6549 8.4021 8.4021 8.7632 8.7632 8.9771 8.9771 10.5131 10.5131 10.9632 10.9632 12.0795 12.0795 12.3744 12.3744 13.4883 13.4883 13.6849 13.6849 14.3122 14.3122 14.4001 14.4001 14.9203 14.9203 14.9624 14.9624 15.2366 15.2366 15.4599 15.4599 15.6832 15.6832 15.7952 15.7952 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 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6687 ( 6950 PWs) bands (ev): -36.7446 -36.7446 -36.7446 -36.7446 -15.7115 -15.7115 -15.7115 -15.7115 -15.2224 -15.2224 -15.2221 -15.2221 -15.1840 -15.1840 -15.1838 -15.1838 4.7099 4.7099 4.7355 4.7355 4.7567 4.7567 4.7790 4.7790 4.8296 4.8296 4.8452 4.8453 4.8964 4.8964 4.9125 4.9125 4.9637 4.9637 4.9736 4.9736 5.0297 5.0297 5.0401 5.0401 6.0245 6.0245 6.0916 6.0916 6.3388 6.3388 6.3548 6.3548 6.4955 6.4955 6.5230 6.5230 6.6313 6.6313 6.6553 6.6553 6.7757 6.7757 6.7950 6.7950 6.9144 6.9144 7.0005 7.0005 7.0468 7.0468 7.1397 7.1397 7.3039 7.3039 7.3579 7.3579 7.5173 7.5173 7.5378 7.5378 7.7610 7.7610 7.7905 7.7905 9.2581 9.2581 9.2929 9.2929 9.9300 9.9300 9.9556 9.9556 12.5893 12.5893 12.7178 12.7178 12.9430 12.9430 13.1097 13.1097 14.3857 14.3857 14.4050 14.4050 14.9084 14.9084 14.9127 14.9127 15.1519 15.1519 15.2044 15.2044 15.7632 15.7632 15.7725 15.7725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6940 PWs) bands (ev): -36.7448 -36.7448 -36.7446 -36.7446 -15.7116 -15.7116 -15.7102 -15.7102 -15.2207 -15.2207 -15.2191 -15.2191 -15.1859 -15.1859 -15.1840 -15.1840 4.6792 4.6792 4.7181 4.7181 4.7558 4.7558 4.8089 4.8089 4.8363 4.8363 4.8585 4.8585 4.8906 4.8906 4.8925 4.8925 4.9610 4.9610 5.0017 5.0017 5.0188 5.0188 5.0415 5.0415 5.3384 5.3384 5.8112 5.8112 6.0541 6.0541 6.2737 6.2737 6.4487 6.4487 6.5243 6.5243 6.7320 6.7320 6.7467 6.7467 6.7942 6.7942 6.8349 6.8349 6.8793 6.8793 6.9336 6.9336 7.0482 7.0482 7.1496 7.1496 7.1762 7.1762 7.2626 7.2626 7.3927 7.3927 7.4044 7.4044 7.5217 7.5217 7.7314 7.7314 7.8976 7.8976 10.4435 10.4435 11.7095 11.7095 12.3736 12.3736 12.7909 12.7909 13.4407 13.4407 13.6306 13.6306 13.8314 13.8314 14.0038 14.0038 14.3831 14.3831 14.9067 14.9067 15.0320 15.0320 15.3543 15.3543 15.5901 15.5901 16.0276 16.0276 16.0360 16.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2229 ( 6946 PWs) bands (ev): -36.7448 -36.7448 -36.7446 -36.7446 -15.7117 -15.7117 -15.7105 -15.7105 -15.2213 -15.2213 -15.2199 -15.2199 -15.1856 -15.1856 -15.1839 -15.1839 4.7036 4.7036 4.7321 4.7321 4.7703 4.7703 4.7932 4.7932 4.8462 4.8462 4.8678 4.8678 4.8876 4.8876 4.9219 4.9219 4.9542 4.9542 5.0055 5.0055 5.0207 5.0207 5.0630 5.0630 5.4484 5.4484 5.9729 5.9729 6.1354 6.1354 6.3458 6.3458 6.4481 6.4481 6.5294 6.5294 6.6512 6.6512 6.7098 6.7098 6.7419 6.7419 6.8298 6.8298 6.8941 6.8941 6.9869 6.9869 7.0464 7.0464 7.1323 7.1323 7.2198 7.2198 7.3009 7.3009 7.3433 7.3433 7.4174 7.4174 7.5645 7.5645 7.6090 7.6090 8.0693 8.0693 10.4868 10.4868 10.8503 10.8503 11.6349 11.6349 12.4261 12.4261 13.1258 13.1258 13.4400 13.4400 14.0537 14.0537 14.3662 14.3662 14.7445 14.7445 14.8410 14.8410 15.1527 15.1527 15.3481 15.3481 15.5666 15.5666 15.7254 15.7254 15.9140 15.9140 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4458 ( 6938 PWs) bands (ev): -36.7447 -36.7447 -36.7446 -36.7446 -15.7118 -15.7118 -15.7112 -15.7112 -15.2223 -15.2223 -15.2214 -15.2214 -15.1848 -15.1848 -15.1838 -15.1838 4.7000 4.7000 4.7581 4.7581 4.8030 4.8030 4.8138 4.8138 4.8339 4.8339 4.8810 4.8810 4.9297 4.9297 4.9557 4.9557 4.9869 4.9869 5.0081 5.0081 5.0421 5.0421 5.0668 5.0668 5.8118 5.8118 6.1979 6.1979 6.2753 6.2753 6.3849 6.3849 6.4321 6.4321 6.5342 6.5342 6.5835 6.5835 6.6930 6.6930 6.6970 6.6970 6.8649 6.8649 6.8990 6.8990 6.9401 6.9401 7.0558 7.0558 7.1529 7.1529 7.2100 7.2100 7.3007 7.3007 7.3716 7.3716 7.5285 7.5285 7.5885 7.5885 7.7417 7.7417 8.5895 8.5895 9.2284 9.2284 9.9547 9.9547 10.7168 10.7168 12.0182 12.0182 13.1806 13.1806 13.4510 13.4510 13.7945 13.7945 14.5804 14.5804 14.6922 14.6922 14.7875 14.7875 14.9102 14.9102 15.0115 15.0115 15.4289 15.4289 15.7684 15.7684 15.8320 15.8320 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.6687 ( 6948 PWs) bands (ev): -36.7446 -36.7446 -36.7446 -36.7446 -15.7117 -15.7117 -15.7117 -15.7117 -15.2227 -15.2227 -15.2222 -15.2222 -15.1844 -15.1844 -15.1839 -15.1839 4.7322 4.7322 4.7578 4.7578 4.8074 4.8074 4.8124 4.8124 4.8446 4.8446 4.8711 4.8711 4.9310 4.9310 4.9439 4.9439 5.0222 5.0222 5.0246 5.0246 5.0676 5.0676 5.0738 5.0738 6.1080 6.1080 6.2473 6.2473 6.3671 6.3671 6.4040 6.4040 6.4738 6.4738 6.5139 6.5139 6.5539 6.5539 6.6003 6.6003 6.7359 6.7359 6.8191 6.8191 6.8193 6.8193 6.9291 6.9291 7.0204 7.0204 7.0759 7.0759 7.2510 7.2510 7.2565 7.2565 7.5153 7.5153 7.5327 7.5327 8.0301 8.0301 8.0712 8.0712 8.6496 8.6496 8.7101 8.7101 9.5375 9.5375 9.5818 9.5818 12.6523 12.6523 12.6885 12.6885 13.6236 13.6236 13.6695 13.6695 14.3893 14.3893 14.5191 14.5191 14.8518 14.8518 14.8742 14.8742 15.0940 15.0940 15.1870 15.1870 15.9212 15.9212 15.9461 15.9461 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 0.0036 0.0036 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 the Fermi energy is 13.5471 ev ! total energy = -793.95114481 Ry Harris-Foulkes estimate = -793.95114481 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.72964567 Ry hartree contribution = 115.40344595 Ry xc contribution = -227.10572840 Ry ewald contribution = -612.51903861 Ry smearing contrib. (-TS) = -0.00017809 Ry convergence has been achieved in 11 iterations Writing output data file ScHg3.save init_run : 3.71s CPU 3.85s WALL ( 1 calls) electrons : 151.24s CPU 154.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 3.26s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 133.79s CPU 135.19s WALL ( 12 calls) sum_band : 15.54s CPU 16.53s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 1.82s CPU 2.86s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 500 calls) cegterg : 128.67s CPU 129.98s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.27s WALL ( 240 calls) addusdens : 1.05s CPU 1.93s WALL ( 12 calls) Called by *egterg: h_psi : 74.24s CPU 74.96s WALL ( 1378 calls) s_psi : 8.14s CPU 8.16s WALL ( 1378 calls) g_psi : 0.16s CPU 0.14s WALL ( 1118 calls) cdiaghg : 35.10s CPU 35.56s WALL ( 1338 calls) cegterg:over : 5.09s CPU 5.22s WALL ( 1118 calls) cegterg:upda : 4.49s CPU 4.49s WALL ( 1118 calls) cegterg:last : 1.70s CPU 1.70s WALL ( 270 calls) cdiaghg:chol : 2.30s CPU 2.21s WALL ( 1338 calls) cdiaghg:inve : 1.61s CPU 1.70s WALL ( 1338 calls) cdiaghg:para : 2.98s CPU 3.03s WALL ( 2676 calls) Called by h_psi: h_psi:vloc : 61.94s CPU 62.61s WALL ( 1378 calls) h_psi:vnl : 12.11s CPU 12.12s WALL ( 1378 calls) add_vuspsi : 6.56s CPU 6.57s WALL ( 1378 calls) General routines calbec : 7.22s CPU 7.25s WALL ( 1618 calls) fft : 0.21s CPU 0.21s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 66.47s CPU 67.27s WALL ( 405892 calls) interpolate : 0.09s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 21.20s CPU 21.35s WALL ( 406354 calls) PWSCF : 2m39.46s CPU 2m44.31s WALL This run was terminated on: 19: 0:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=