Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48:42 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 34 20 5 3240 1499 225 Max 35 21 6 3254 1525 244 Sum 1225 745 211 116891 54339 8501 bravais-lattice index = 14 lattice parameter (alat) = 6.8797 a.u. unit-cell volume = 957.8606 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 6.879736 celldm(2)= 1.000000 celldm(3)= 3.396693 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 3.396693 ) 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 0.294404 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) W 14.00 183.84000 W( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6983464 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6983464 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6983464 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6983464 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6983464 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6983464 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6983464 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6983464 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6983464 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6983464 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6983464 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6983464 ) 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 0.0981347), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0981347), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0981347), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0981347), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0981347), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0981347), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0981347), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0981347), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0981347), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0981347), 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: 116891 G-vectors FFT dimensions: ( 45, 45, 144) Smooth grid: 54339 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 390, 94) NL pseudopotentials 0.81 Mb ( 195, 272) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3248) G-vector shells 0.01 Mb ( 1575) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 390, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.78 Mb ( 272, 2, 94) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 77.99287, renormalised to 78.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 62.0 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 4.0 total cpu time spent up to now is 18.9 secs total energy = -680.23264447 Ry Harris-Foulkes estimate = -680.39498231 Ry estimated scf accuracy < 0.23452051 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.4 secs total energy = -680.23168335 Ry Harris-Foulkes estimate = -680.38666406 Ry estimated scf accuracy < 0.32197903 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.4 total cpu time spent up to now is 33.1 secs total energy = -680.27063216 Ry Harris-Foulkes estimate = -680.37490797 Ry estimated scf accuracy < 0.43271777 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.5 total cpu time spent up to now is 38.9 secs total energy = -680.32155205 Ry Harris-Foulkes estimate = -680.32323722 Ry estimated scf accuracy < 0.00501531 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-06, avg # of iterations = 5.5 total cpu time spent up to now is 47.1 secs total energy = -680.32305045 Ry Harris-Foulkes estimate = -680.32309265 Ry estimated scf accuracy < 0.00015703 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 2.5 total cpu time spent up to now is 53.3 secs total energy = -680.32308323 Ry Harris-Foulkes estimate = -680.32308417 Ry estimated scf accuracy < 0.00000490 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 3.5 total cpu time spent up to now is 60.9 secs total energy = -680.32308498 Ry Harris-Foulkes estimate = -680.32308512 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 66.9 secs total energy = -680.32308508 Ry Harris-Foulkes estimate = -680.32308509 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 3.7 total cpu time spent up to now is 74.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6757 PWs) bands (ev): -60.6008 -60.6008 -60.6008 -60.6008 -32.0008 -32.0008 -32.0008 -32.0008 -22.2214 -22.2214 -22.2208 -22.2208 -22.2055 -22.2055 -22.2054 -22.2054 -2.3469 -2.3469 -1.9857 -1.9857 -1.9847 -1.9847 -1.9659 -1.9659 -1.9476 -1.9476 -1.8194 -1.8194 -1.3261 -1.3261 -1.1727 -1.1727 -1.1718 -1.1718 -1.1321 -1.1321 -1.1073 -1.1073 -1.0928 -1.0928 -1.0897 -1.0897 -0.5206 -0.5206 5.0143 5.0143 6.9955 6.9955 7.6120 7.6120 9.0886 9.0886 9.1075 9.1075 9.3483 9.3483 9.3894 9.3894 10.5223 10.5223 10.6625 10.6625 10.9262 10.9262 11.1256 11.1256 11.2460 11.2460 12.4273 12.4273 12.7166 12.7166 12.7923 12.7923 12.8204 12.8204 13.0431 13.0431 13.0585 13.0585 13.2001 13.2001 14.0570 14.0570 15.0311 15.0311 15.0337 15.0337 15.5414 15.5414 15.6335 15.6335 16.7799 16.7801 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 0.4271 0.4271 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 0.0981 ( 6764 PWs) bands (ev): -60.6008 -60.6008 -60.6008 -60.6008 -32.0009 -32.0009 -32.0008 -32.0008 -22.2212 -22.2212 -22.2210 -22.2210 -22.2055 -22.2055 -22.2054 -22.2054 -2.2664 -2.2664 -2.0560 -2.0560 -1.9855 -1.9855 -1.9847 -1.9847 -1.9454 -1.9454 -1.9300 -1.9300 -1.1724 -1.1724 -1.1718 -1.1718 -1.1478 -1.1478 -1.1320 -1.1320 -1.0922 -1.0922 -1.0903 -1.0903 -1.0229 -1.0229 -0.6781 -0.6781 5.3177 5.3177 6.1183 6.1183 8.6769 8.6769 9.1428 9.1428 9.1648 9.1648 9.2701 9.2701 9.3020 9.3020 10.0314 10.0314 10.7089 10.7089 10.8094 10.8094 10.9845 10.9845 11.0961 11.0961 12.5089 12.5089 12.6496 12.6496 12.8673 12.8673 12.9902 12.9902 13.0549 13.0549 13.0914 13.0914 13.5900 13.5900 14.1124 14.1124 15.1549 15.1549 15.1767 15.1767 15.4080 15.4080 15.4725 15.4725 16.1399 16.1399 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 0.0125 0.0125 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 ( 6750 PWs) bands (ev): -60.6005 -60.6005 -60.6005 -60.6005 -32.0027 -32.0027 -32.0026 -32.0026 -22.2237 -22.2237 -22.2232 -22.2232 -22.2134 -22.2134 -22.2133 -22.2133 -2.2791 -2.2791 -2.0790 -2.0790 -1.9917 -1.9917 -1.9760 -1.9760 -1.9166 -1.9166 -1.7057 -1.7057 -1.3803 -1.3803 -1.2336 -1.2336 -1.1386 -1.1386 -1.1117 -1.1117 -1.1064 -1.1064 -1.0922 -1.0922 -0.8120 -0.8120 -0.2688 -0.2688 5.2264 5.2264 6.6816 6.6816 7.8537 7.8537 8.8354 8.8354 9.0409 9.0409 9.1434 9.1434 9.2207 9.2207 9.4095 9.4095 10.0335 10.0335 10.2347 10.2347 10.9093 10.9093 11.2212 11.2212 12.3829 12.3829 12.6851 12.6851 12.9144 12.9144 13.0872 13.0872 13.2908 13.2908 13.5005 13.5005 13.6737 13.6737 14.1020 14.1020 14.9011 14.9011 15.1166 15.1166 15.5994 15.5994 15.8995 15.8995 17.2520 17.2520 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 0.0265 0.0265 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 0.0981 ( 6754 PWs) bands (ev): -60.6005 -60.6005 -60.6005 -60.6005 -32.0027 -32.0027 -32.0026 -32.0026 -22.2236 -22.2236 -22.2234 -22.2234 -22.2134 -22.2134 -22.2133 -22.2133 -2.2262 -2.2262 -2.1227 -2.1227 -1.9856 -1.9856 -1.9782 -1.9782 -1.8982 -1.8982 -1.8130 -1.8130 -1.3059 -1.3059 -1.2486 -1.2486 -1.1322 -1.1322 -1.1165 -1.1165 -1.1069 -1.1069 -1.1034 -1.1034 -0.6664 -0.6664 -0.3976 -0.3976 5.4895 5.4895 6.1494 6.1494 8.2315 8.2315 8.6057 8.6057 9.1103 9.1103 9.2819 9.2819 9.4766 9.4766 9.5350 9.5350 9.8728 9.8728 10.4024 10.4024 10.5620 10.5620 10.7564 10.7564 12.5166 12.5166 12.6857 12.6857 13.0541 13.0541 13.1746 13.1746 13.3690 13.3690 13.4961 13.4961 13.7266 13.7266 14.0188 14.0188 15.0596 15.0596 15.2885 15.2885 15.4084 15.4084 15.8409 15.8409 16.8916 16.8916 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 0.9251 0.9251 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 ( 6754 PWs) bands (ev): -60.5998 -60.5998 -60.5998 -60.5998 -32.0070 -32.0070 -32.0070 -32.0070 -22.2431 -22.2431 -22.2429 -22.2429 -22.2188 -22.2188 -22.2184 -22.2184 -2.2333 -2.2333 -2.1685 -2.1685 -2.0762 -2.0762 -2.0554 -2.0554 -1.7095 -1.7095 -1.5742 -1.5742 -1.3518 -1.3518 -1.3004 -1.3004 -1.1101 -1.1101 -1.0874 -1.0874 -0.9593 -0.9593 -0.8472 -0.8472 -0.2554 -0.2554 0.1631 0.1631 5.7615 5.7615 6.1290 6.1290 7.3471 7.3471 8.1033 8.1033 8.3129 8.3129 8.5370 8.5370 8.7268 8.7268 8.8418 8.8418 9.4422 9.4422 9.6637 9.6637 10.5401 10.5401 11.0944 11.0944 11.7136 11.7136 12.3826 12.3826 12.8611 12.8611 13.4410 13.4410 13.7109 13.7109 14.0379 14.0379 14.2536 14.2536 14.8317 14.8317 15.2656 15.2656 15.6075 15.6075 15.6553 15.6553 15.7621 15.7621 16.1792 16.1792 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 0.7513 0.7513 0.0000 0.0000 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 0.0981 ( 6783 PWs) bands (ev): -60.5998 -60.5998 -60.5998 -60.5998 -32.0071 -32.0071 -32.0070 -32.0070 -22.2431 -22.2431 -22.2430 -22.2430 -22.2187 -22.2187 -22.2185 -22.2185 -2.2180 -2.2180 -2.1861 -2.1861 -2.0688 -2.0688 -2.0590 -2.0590 -1.6818 -1.6818 -1.6155 -1.6155 -1.3340 -1.3340 -1.3097 -1.3097 -1.1043 -1.1043 -1.0930 -1.0930 -0.9429 -0.9429 -0.8914 -0.8914 -0.1353 -0.1353 0.0694 0.0694 5.8696 5.8696 6.0555 6.0555 7.4299 7.4299 7.7863 7.7863 8.1981 8.1981 8.3697 8.3697 8.9247 8.9247 9.1654 9.1654 9.5646 9.5646 9.9982 9.9982 10.3803 10.3803 10.5600 10.5600 11.9280 11.9280 12.2421 12.2421 13.0185 13.0185 13.3094 13.3094 13.7835 13.7835 13.9375 13.9375 14.4212 14.4212 14.8147 14.8147 15.0769 15.0769 15.4961 15.4961 15.6241 15.6241 16.1093 16.1093 16.5623 16.5623 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 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 k = 0.0000 0.4330-0.0000 ( 6768 PWs) bands (ev): -60.5991 -60.5991 -60.5991 -60.5991 -32.0114 -32.0114 -32.0114 -32.0114 -22.2669 -22.2669 -22.2668 -22.2668 -22.2195 -22.2195 -22.2191 -22.2191 -2.2675 -2.2675 -2.2369 -2.2369 -2.1340 -2.1340 -2.1214 -2.1214 -1.6015 -1.6015 -1.5481 -1.5481 -1.2633 -1.2633 -1.2570 -1.2570 -1.0885 -1.0885 -1.0677 -1.0677 -0.5580 -0.5580 -0.4519 -0.4519 0.3113 0.3113 0.5509 0.5509 5.5386 5.5386 5.6799 5.6799 6.7998 6.7998 6.9904 6.9904 7.6660 7.6660 7.9093 7.9093 8.5545 8.5545 9.1943 9.1943 9.2950 9.2950 9.3605 9.3605 10.4094 10.4094 10.6597 10.6597 11.2569 11.2569 12.0733 12.0733 13.0530 13.0530 13.8263 13.8263 14.2056 14.2056 14.3705 14.3705 14.5713 14.5713 14.7172 14.7172 14.9018 14.9018 15.1289 15.1289 15.9883 15.9883 16.1706 16.1706 16.6833 16.6834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0981 ( 6789 PWs) bands (ev): -60.5991 -60.5991 -60.5991 -60.5991 -32.0114 -32.0114 -32.0114 -32.0114 -22.2669 -22.2669 -22.2668 -22.2668 -22.2194 -22.2194 -22.2192 -22.2192 -2.2604 -2.2604 -2.2453 -2.2453 -2.1303 -2.1303 -2.1241 -2.1241 -1.5883 -1.5883 -1.5617 -1.5617 -1.2615 -1.2615 -1.2584 -1.2584 -1.0834 -1.0834 -1.0730 -1.0730 -0.5367 -0.5367 -0.4848 -0.4848 0.3769 0.3769 0.4956 0.4956 5.5834 5.5834 5.6548 5.6548 6.8049 6.8049 6.8968 6.8968 7.7467 7.7467 7.8781 7.8781 8.6476 8.6476 8.9166 8.9166 9.4645 9.4645 9.8037 9.8037 10.1175 10.1175 10.2522 10.2522 11.6053 11.6053 11.9428 11.9428 13.2543 13.2543 13.6607 13.6607 14.2695 14.2695 14.3324 14.3324 14.6136 14.6136 14.9623 14.9623 15.0636 15.0636 15.2263 15.2263 15.5262 15.5262 15.7093 15.7093 16.5944 16.5944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6806 PWs) bands (ev): -60.5988 -60.5988 -60.5988 -60.5988 -32.0133 -32.0133 -32.0132 -32.0132 -22.2768 -22.2768 -22.2768 -22.2768 -22.2197 -22.2197 -22.2193 -22.2193 -2.2944 -2.2944 -2.2602 -2.2602 -2.1594 -2.1594 -2.1381 -2.1381 -1.5894 -1.5894 -1.5424 -1.5424 -1.2382 -1.2382 -1.2251 -1.2251 -1.0768 -1.0768 -1.0568 -1.0568 -0.3301 -0.3301 -0.2070 -0.2070 0.5296 0.5296 0.7577 0.7577 4.9596 4.9596 5.5274 5.5274 6.4486 6.4486 6.9943 6.9943 7.4952 7.4952 7.7331 7.7331 8.4241 8.4241 9.1705 9.1705 9.2961 9.2961 9.3653 9.3653 10.3944 10.3944 10.6634 10.6634 10.9431 10.9431 11.9440 11.9440 13.2800 13.2800 13.5001 13.5001 14.3689 14.3689 14.5300 14.5300 14.6295 14.6295 14.9501 14.9501 15.0488 15.0488 15.1912 15.1912 15.7948 15.7948 16.1776 16.1776 16.4061 16.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0981 ( 6792 PWs) bands (ev): -60.5988 -60.5988 -60.5988 -60.5988 -32.0132 -32.0132 -32.0132 -32.0132 -22.2768 -22.2768 -22.2768 -22.2768 -22.2196 -22.2196 -22.2194 -22.2194 -2.2867 -2.2867 -2.2699 -2.2699 -2.1531 -2.1531 -2.1427 -2.1427 -1.5776 -1.5776 -1.5542 -1.5542 -1.2348 -1.2348 -1.2283 -1.2283 -1.0718 -1.0718 -1.0618 -1.0618 -0.3044 -0.3044 -0.2439 -0.2439 0.5924 0.5924 0.7053 0.7053 5.0624 5.0624 5.3269 5.3269 6.6828 6.6828 6.9488 6.9488 7.4892 7.4892 7.6178 7.6178 8.5211 8.5211 8.7996 8.7996 9.5713 9.5713 9.7473 9.7473 10.0814 10.0814 10.2357 10.2357 11.4294 11.4294 11.8093 11.8093 13.4588 13.4588 13.6248 13.6248 14.4134 14.4134 14.5214 14.5214 14.7850 14.7850 14.8039 14.8039 14.9825 14.9825 15.1044 15.1044 15.2058 15.2058 15.6822 15.6822 16.7816 16.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6764 PWs) bands (ev): -60.6000 -60.6000 -60.6000 -60.6000 -32.0057 -32.0057 -32.0057 -32.0057 -22.2355 -22.2355 -22.2353 -22.2353 -22.2192 -22.2192 -22.2188 -22.2188 -2.2433 -2.2433 -2.1256 -2.1256 -2.0730 -2.0730 -1.9969 -1.9969 -1.8203 -1.8203 -1.5646 -1.5646 -1.3965 -1.3965 -1.2649 -1.2649 -1.1192 -1.1192 -1.1075 -1.1075 -1.0488 -1.0488 -0.9107 -0.9107 -0.4161 -0.4161 0.0477 0.0477 5.6124 5.6124 6.2777 6.2777 7.9074 7.9074 8.2919 8.2919 8.3162 8.3162 8.8425 8.8425 8.8465 8.8465 9.0027 9.0027 9.4545 9.4545 9.5042 9.5042 10.3067 10.3067 11.2320 11.2320 12.1839 12.1839 12.6124 12.6124 12.9865 12.9865 13.2966 13.2966 13.5573 13.5573 13.6416 13.6416 14.2120 14.2120 14.3592 14.3592 15.3375 15.3375 15.4462 15.4462 15.5406 15.5406 16.6680 16.6680 16.7222 16.7222 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 0.0000 0.0000 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 0.0981 ( 6778 PWs) bands (ev): -60.6000 -60.6000 -60.6000 -60.6000 -32.0058 -32.0058 -32.0057 -32.0057 -22.2355 -22.2355 -22.2353 -22.2353 -22.2191 -22.2191 -22.2189 -22.2189 -2.2307 -2.2307 -2.1378 -2.1378 -2.0713 -2.0713 -1.9949 -1.9949 -1.8101 -1.8101 -1.6025 -1.6025 -1.3796 -1.3796 -1.2669 -1.2669 -1.1147 -1.1147 -1.1090 -1.1090 -1.0510 -1.0510 -0.9376 -0.9376 -0.2837 -0.2837 -0.0555 -0.0555 5.7764 5.7764 6.1121 6.1121 7.8768 7.8768 8.0008 8.0008 8.4591 8.4591 8.7041 8.7041 8.9202 8.9202 9.1571 9.1571 9.6480 9.6480 9.8798 9.8798 10.1646 10.1646 10.6971 10.6971 12.3929 12.3929 12.7222 12.7222 12.8975 12.8975 13.0868 13.0868 13.6577 13.6577 13.6970 13.6970 14.3835 14.3835 14.4089 14.4089 14.8411 14.8411 15.1449 15.1449 16.1670 16.1670 16.6800 16.6800 17.0926 17.0926 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 0.0000 0.0000 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 ( 6783 PWs) bands (ev): -60.5993 -60.5993 -60.5993 -60.5993 -32.0101 -32.0101 -32.0101 -32.0101 -22.2576 -22.2576 -22.2575 -22.2575 -22.2217 -22.2217 -22.2213 -22.2213 -2.2725 -2.2725 -2.1731 -2.1731 -2.1650 -2.1650 -2.0200 -2.0200 -1.7352 -1.7352 -1.4679 -1.4679 -1.3914 -1.3914 -1.2045 -1.2045 -1.1015 -1.1015 -1.0752 -1.0752 -0.7518 -0.7518 -0.5451 -0.5451 0.1479 0.1479 0.4269 0.4269 5.8508 5.8508 5.9641 5.9641 6.8106 6.8106 7.5519 7.5519 7.8668 7.8668 8.1803 8.1803 8.5085 8.5085 8.7493 8.7493 9.0245 9.0245 9.2913 9.2913 9.8207 9.8207 10.7627 10.7627 11.9511 11.9511 12.7667 12.7667 12.9064 12.9064 13.5807 13.5807 13.9097 13.9097 14.0914 14.0914 14.3189 14.3189 14.7727 14.7727 15.2411 15.2411 15.5732 15.5732 15.8251 15.8251 16.3195 16.3196 16.8125 16.8125 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 0.0560 0.0560 0.0000 0.0000 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 0.0981 ( 6781 PWs) bands (ev): -60.5993 -60.5993 -60.5993 -60.5993 -32.0101 -32.0101 -32.0101 -32.0101 -22.2576 -22.2576 -22.2575 -22.2575 -22.2216 -22.2216 -22.2214 -22.2214 -2.2716 -2.2716 -2.1715 -2.1715 -2.1673 -2.1673 -2.0198 -2.0198 -1.7338 -1.7338 -1.4693 -1.4693 -1.3914 -1.3914 -1.2045 -1.2045 -1.1001 -1.1001 -1.0764 -1.0764 -0.7459 -0.7459 -0.5673 -0.5673 0.2215 0.2215 0.3676 0.3676 5.8770 5.8770 5.9374 5.9374 6.9505 6.9505 7.3039 7.3039 7.9497 7.9497 8.1215 8.1215 8.4638 8.4638 8.6231 8.6231 9.3958 9.3958 9.5136 9.5136 9.7577 9.7577 10.3348 10.3348 12.1867 12.1867 12.6073 12.6073 13.0435 13.0435 13.3366 13.3366 14.0842 14.0842 14.1805 14.1805 14.4291 14.4291 14.8182 14.8182 15.0021 15.0021 15.1765 15.1765 16.0895 16.0895 16.7279 16.7279 16.9464 16.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0916 0.0916 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6790 PWs) bands (ev): -60.5988 -60.5988 -60.5988 -60.5988 -32.0132 -32.0132 -32.0132 -32.0132 -22.2736 -22.2736 -22.2735 -22.2735 -22.2230 -22.2230 -22.2225 -22.2225 -2.3076 -2.3076 -2.2210 -2.2210 -2.2018 -2.2018 -2.0416 -2.0416 -1.7132 -1.7132 -1.4378 -1.4378 -1.3634 -1.3634 -1.1963 -1.1963 -1.0874 -1.0874 -1.0393 -1.0393 -0.3543 -0.3543 -0.1874 -0.1874 0.5485 0.5485 0.7304 0.7304 5.2043 5.2043 5.6546 5.6546 6.6740 6.6740 7.0802 7.0802 7.5498 7.5498 7.7041 7.7041 8.1490 8.1490 8.4427 8.4427 9.0837 9.0837 9.3556 9.3556 9.8006 9.8006 10.4873 10.4873 11.5191 11.5191 12.6238 12.6238 13.3889 13.3889 13.6818 13.6818 14.0016 14.0016 14.3617 14.3617 14.5317 14.5317 14.8066 14.8066 14.8861 14.8861 15.5848 15.5848 15.8371 15.8371 16.3941 16.3941 16.9059 16.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 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 0.0981 ( 6791 PWs) bands (ev): -60.5988 -60.5988 -60.5988 -60.5988 -32.0132 -32.0132 -32.0132 -32.0132 -22.2736 -22.2736 -22.2736 -22.2736 -22.2228 -22.2228 -22.2227 -22.2227 -2.3071 -2.3071 -2.2195 -2.2195 -2.2040 -2.2040 -2.0416 -2.0416 -1.7122 -1.7122 -1.4384 -1.4384 -1.3634 -1.3634 -1.1961 -1.1961 -1.0872 -1.0872 -1.0398 -1.0398 -0.3480 -0.3480 -0.2000 -0.2000 0.5878 0.5878 0.6968 0.6968 5.2926 5.2926 5.5091 5.5091 6.8109 6.8109 7.0170 7.0170 7.5711 7.5711 7.6771 7.6771 8.2020 8.2020 8.3455 8.3455 9.2287 9.2287 9.3768 9.3768 9.8073 9.8073 10.1305 10.1305 11.9087 11.9087 12.4139 12.4139 13.4993 13.4993 13.6998 13.6998 14.1302 14.1302 14.3797 14.3797 14.5117 14.5117 14.7302 14.7302 14.8919 14.8919 15.0773 15.0773 16.0942 16.0942 16.4635 16.4635 16.8124 16.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 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 ( 6774 PWs) bands (ev): -60.5988 -60.5988 -60.5988 -60.5988 -32.0132 -32.0132 -32.0131 -32.0131 -22.2699 -22.2699 -22.2698 -22.2698 -22.2268 -22.2268 -22.2262 -22.2262 -2.3062 -2.3062 -2.2469 -2.2469 -2.1479 -2.1479 -1.9689 -1.9689 -1.7984 -1.7984 -1.4574 -1.4574 -1.3786 -1.3786 -1.1990 -1.1990 -1.0907 -1.0907 -1.0455 -1.0455 -0.3700 -0.3700 -0.1740 -0.1740 0.5743 0.5743 0.6963 0.6963 5.5206 5.5206 5.8113 5.8113 6.9753 6.9753 7.2321 7.2321 7.5116 7.5116 7.6588 7.6588 7.8314 7.8314 7.9119 7.9119 8.7903 8.7903 8.9951 8.9951 9.7389 9.7389 10.2818 10.2818 12.4970 12.4970 12.6286 12.6286 13.3119 13.3119 13.6386 13.6386 13.8566 13.8566 14.2630 14.2630 14.4583 14.4583 14.7352 14.7352 14.8490 14.8490 15.7011 15.7011 15.9230 15.9230 16.8398 16.8398 16.9964 16.9964 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 0.0000 0.0000 0.0000 0.0000 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 0.0981 ( 6785 PWs) bands (ev): -60.5988 -60.5988 -60.5988 -60.5988 -32.0132 -32.0132 -32.0132 -32.0132 -22.2699 -22.2699 -22.2699 -22.2699 -22.2266 -22.2266 -22.2264 -22.2264 -2.3061 -2.3061 -2.2469 -2.2469 -2.1480 -2.1480 -1.9691 -1.9691 -1.7983 -1.7983 -1.4569 -1.4569 -1.3790 -1.3790 -1.1988 -1.1988 -1.0912 -1.0912 -1.0455 -1.0455 -0.3696 -0.3696 -0.1760 -0.1760 0.5835 0.5835 0.6883 0.6883 5.5859 5.5859 5.7305 5.7305 7.0032 7.0032 7.1349 7.1349 7.5308 7.5308 7.6520 7.6520 7.9204 7.9204 7.9659 7.9659 8.8205 8.8205 8.9585 8.9585 9.7896 9.7896 10.0530 10.0530 12.6249 12.6249 12.8718 12.8718 13.1715 13.1715 13.3524 13.3524 14.1787 14.1787 14.3057 14.3057 14.5281 14.5281 14.7390 14.7390 14.8436 14.8436 15.0450 15.0450 16.3801 16.3801 16.5050 16.5051 17.3920 17.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 = 0.2500 0.5774-0.0000 ( 6794 PWs) bands (ev): -60.5986 -60.5986 -60.5985 -60.5985 -32.0145 -32.0145 -32.0144 -32.0144 -22.2746 -22.2746 -22.2746 -22.2746 -22.2292 -22.2292 -22.2287 -22.2287 -2.3141 -2.3141 -2.2766 -2.2766 -2.1331 -2.1331 -1.9662 -1.9662 -1.8060 -1.8060 -1.4880 -1.4880 -1.3394 -1.3394 -1.2242 -1.2242 -1.0857 -1.0857 -1.0317 -1.0317 -0.1762 -0.1762 0.0114 0.0114 0.7219 0.7219 0.8537 0.8537 5.2798 5.2798 5.9095 5.9095 6.7492 6.7492 7.0569 7.0569 7.1507 7.1507 7.5828 7.5828 7.6799 7.6799 7.9944 7.9944 8.5396 8.5396 8.6399 8.6399 9.9316 9.9316 10.1995 10.1995 12.2069 12.2069 13.1267 13.1267 13.3902 13.3902 13.5448 13.5448 14.0615 14.0615 14.2001 14.2001 14.3043 14.3043 14.6523 14.6523 14.9722 14.9722 15.2072 15.2072 16.0453 16.0453 16.7624 16.7624 17.0534 17.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3488 0.3488 0.0000 0.0000 0.0000 0.0000 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 0.0981 ( 6791 PWs) bands (ev): -60.5985 -60.5985 -60.5985 -60.5985 -32.0145 -32.0145 -32.0145 -32.0145 -22.2746 -22.2746 -22.2746 -22.2746 -22.2291 -22.2291 -22.2288 -22.2288 -2.3143 -2.3143 -2.2762 -2.2762 -2.1333 -2.1333 -1.9663 -1.9663 -1.8058 -1.8058 -1.4879 -1.4879 -1.3396 -1.3396 -1.2238 -1.2238 -1.0862 -1.0862 -1.0317 -1.0317 -0.1750 -0.1750 0.0092 0.0092 0.7283 0.7283 0.8483 0.8483 5.3831 5.3831 5.6666 5.6666 7.0433 7.0433 7.1036 7.1036 7.1512 7.1512 7.4679 7.4679 7.7138 7.7138 7.8812 7.8812 8.5340 8.5340 8.6283 8.6283 9.9601 9.9601 10.0876 10.0876 12.4800 12.4800 12.9516 12.9516 13.5246 13.5246 13.5889 13.5889 13.8772 13.8772 14.1626 14.1626 14.4763 14.4763 14.6767 14.6767 14.8013 14.8013 15.1716 15.1716 16.0395 16.0395 16.4995 16.4995 17.5167 17.5167 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 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 the Fermi energy is 14.0530 ev ! total energy = -680.32308509 Ry Harris-Foulkes estimate = -680.32308509 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.44808226 Ry hartree contribution = 113.25583893 Ry xc contribution = -193.46344725 Ry ewald contribution = -473.66714589 Ry smearing contrib. (-TS) = -0.00024862 Ry convergence has been achieved in 9 iterations Writing output data file InWS2.save init_run : 3.24s CPU 3.36s WALL ( 1 calls) electrons : 67.25s CPU 67.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.61s CPU 2.66s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 56.12s CPU 56.74s WALL ( 10 calls) sum_band : 9.44s CPU 9.50s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 1.70s CPU 1.76s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 420 calls) cegterg : 52.98s CPU 53.51s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.84s WALL ( 200 calls) addusdens : 1.34s CPU 1.36s WALL ( 10 calls) Called by *egterg: h_psi : 32.34s CPU 32.64s WALL ( 887 calls) s_psi : 4.68s CPU 4.76s WALL ( 887 calls) g_psi : 0.08s CPU 0.08s WALL ( 667 calls) cdiaghg : 11.92s CPU 12.11s WALL ( 847 calls) cegterg:over : 2.18s CPU 2.22s WALL ( 667 calls) cegterg:upda : 1.76s CPU 1.78s WALL ( 667 calls) cegterg:last : 0.65s CPU 0.64s WALL ( 200 calls) cdiaghg:chol : 0.66s CPU 0.72s WALL ( 847 calls) cdiaghg:inve : 0.52s CPU 0.52s WALL ( 847 calls) cdiaghg:para : 0.91s CPU 0.93s WALL ( 1694 calls) Called by h_psi: h_psi:vloc : 25.02s CPU 25.35s WALL ( 887 calls) h_psi:vnl : 7.20s CPU 7.19s WALL ( 887 calls) add_vuspsi : 3.96s CPU 3.89s WALL ( 887 calls) General routines calbec : 4.44s CPU 4.48s WALL ( 1087 calls) fft : 0.11s CPU 0.11s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 27.40s CPU 27.86s WALL ( 244724 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 8.85s CPU 9.06s WALL ( 245108 calls) PWSCF : 1m15.35s CPU 1m17.59s WALL This run was terminated on: 19:49:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=