Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:50 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 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 34 17 5 3428 1225 191 Max 35 18 6 3436 1249 203 Sum 1237 625 187 123523 44447 7157 bravais-lattice index = 14 lattice parameter (alat) = 6.6511 a.u. unit-cell volume = 906.3238 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 6.651080 celldm(2)= 1.000000 celldm(3)= 3.556938 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 3.556938 ) 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 0.281141 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 ) ( 1.7784691 ) 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 0.0937136), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0937136), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0937136), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0937136), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0937136), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0937136), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0937136), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0937136), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0937136), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0937136), 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: 123523 G-vectors FFT dimensions: ( 45, 45, 160) Smooth grid: 44447 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 316, 96) NL pseudopotentials 0.63 Mb ( 158, 260) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3430) G-vector shells 0.01 Mb ( 1643) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 316, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.76 Mb ( 260, 2, 96) Arrays for rho mixing 1.24 Mb ( 10125, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 79.98968, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 61.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 9.0 secs total energy = -563.00237808 Ry Harris-Foulkes estimate = -565.28018446 Ry estimated scf accuracy < 2.93283490 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 6.1 total cpu time spent up to now is 18.2 secs total energy = -561.51965311 Ry Harris-Foulkes estimate = -566.90725455 Ry estimated scf accuracy < 15.88862823 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 5.0 total cpu time spent up to now is 25.5 secs total energy = -564.71542160 Ry Harris-Foulkes estimate = -564.82398321 Ry estimated scf accuracy < 0.40885969 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.5 secs total energy = -564.68452315 Ry Harris-Foulkes estimate = -564.73594709 Ry estimated scf accuracy < 0.18268707 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.8 total cpu time spent up to now is 34.3 secs total energy = -564.68547203 Ry Harris-Foulkes estimate = -564.70299784 Ry estimated scf accuracy < 0.03758462 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-05, avg # of iterations = 5.2 total cpu time spent up to now is 43.3 secs total energy = -564.70993787 Ry Harris-Foulkes estimate = -564.71165146 Ry estimated scf accuracy < 0.01146062 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.43E-05, avg # of iterations = 2.3 total cpu time spent up to now is 47.4 secs total energy = -564.70656800 Ry Harris-Foulkes estimate = -564.71015329 Ry estimated scf accuracy < 0.00827090 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 6.9 total cpu time spent up to now is 54.9 secs total energy = -564.70828466 Ry Harris-Foulkes estimate = -564.70856107 Ry estimated scf accuracy < 0.00067474 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-07, avg # of iterations = 6.9 total cpu time spent up to now is 62.4 secs total energy = -564.70843181 Ry Harris-Foulkes estimate = -564.70848218 Ry estimated scf accuracy < 0.00010284 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 6.0 total cpu time spent up to now is 69.7 secs total energy = -564.70847418 Ry Harris-Foulkes estimate = -564.70847878 Ry estimated scf accuracy < 0.00000753 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 5.3 total cpu time spent up to now is 77.6 secs total energy = -564.70847740 Ry Harris-Foulkes estimate = -564.70847820 Ry estimated scf accuracy < 0.00000133 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 4.7 total cpu time spent up to now is 83.4 secs total energy = -564.70847768 Ry Harris-Foulkes estimate = -564.70847769 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 5.2 total cpu time spent up to now is 91.9 secs total energy = -564.70847778 Ry Harris-Foulkes estimate = -564.70847782 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 5.0 total cpu time spent up to now is 99.2 secs total energy = -564.70847778 Ry Harris-Foulkes estimate = -564.70847779 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 102.8 secs total energy = -564.70847776 Ry Harris-Foulkes estimate = -564.70847778 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 5.0 total cpu time spent up to now is 110.3 secs total energy = -564.70847778 Ry Harris-Foulkes estimate = -564.70847778 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 113.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5567 PWs) bands (ev): -38.7742 -38.7742 -38.7707 -38.7707 -38.7451 -38.7451 -38.7416 -38.7416 -17.7883 -17.7883 -17.7613 -17.7613 -17.6480 -17.6480 -17.6332 -17.6332 -17.3119 -17.3119 -17.2903 -17.2903 -17.1718 -17.1718 -17.1673 -17.1673 -17.1456 -17.1456 -17.1348 -17.1348 -17.1302 -17.1302 -17.1075 -17.1075 -8.0683 -8.0683 -8.0223 -8.0223 -7.3947 -7.3947 -7.3704 -7.3704 -2.0781 -2.0781 -2.0069 -2.0069 5.1468 5.1468 5.5879 5.5879 5.6081 5.6081 5.6315 5.6315 5.6841 5.6841 5.7042 5.7042 6.0691 6.0691 6.2689 6.2689 6.2843 6.2843 6.3805 6.3805 6.3962 6.3962 7.9184 7.9184 7.9308 7.9308 9.4308 9.4308 9.9230 9.9230 9.9803 9.9803 10.0045 10.0045 10.0676 10.0676 12.7950 12.7950 12.8146 12.8146 12.9335 12.9335 12.9371 12.9371 13.3657 13.3657 13.3688 13.3688 13.5390 13.5390 13.5534 13.5534 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 0.0000 0.0000 k = 0.0000 0.0000 0.0937 ( 5562 PWs) bands (ev): -38.7734 -38.7734 -38.7717 -38.7717 -38.7441 -38.7441 -38.7424 -38.7424 -17.7822 -17.7822 -17.7688 -17.7688 -17.6437 -17.6437 -17.6364 -17.6364 -17.3073 -17.3073 -17.2967 -17.2967 -17.1708 -17.1708 -17.1686 -17.1686 -17.1350 -17.1350 -17.1335 -17.1335 -17.1312 -17.1312 -17.1161 -17.1161 -8.0572 -8.0572 -8.0342 -8.0342 -7.3884 -7.3884 -7.3763 -7.3763 -2.0604 -2.0604 -2.0248 -2.0248 5.2107 5.2107 5.4084 5.4084 5.6093 5.6093 5.6296 5.6296 5.6568 5.6568 5.6772 5.6772 6.2987 6.2987 6.3153 6.3153 6.3550 6.3550 6.3708 6.3708 6.4718 6.4718 7.1602 7.1602 8.6531 8.6531 9.2120 9.2120 9.9427 9.9427 9.9836 9.9836 10.0018 10.0018 10.0455 10.0455 12.8051 12.8051 12.8148 12.8148 12.9994 12.9994 13.0033 13.0033 13.1832 13.1832 13.1878 13.1878 13.6702 13.6702 13.6835 13.6836 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5595 PWs) bands (ev): -38.7700 -38.7700 -38.7666 -38.7666 -38.7429 -38.7429 -38.7394 -38.7394 -17.7944 -17.7944 -17.7711 -17.7711 -17.6679 -17.6679 -17.6548 -17.6548 -17.3223 -17.3223 -17.3012 -17.3012 -17.2031 -17.2031 -17.1953 -17.1953 -17.1601 -17.1601 -17.1571 -17.1571 -17.1416 -17.1416 -17.1125 -17.1125 -7.9795 -7.9795 -7.9409 -7.9409 -7.3482 -7.3482 -7.3297 -7.3297 -1.9997 -1.9997 -1.9294 -1.9294 5.2296 5.2296 5.2492 5.2492 5.5337 5.5337 5.6456 5.6456 5.6750 5.6750 5.7284 5.7284 6.0351 6.0351 6.3240 6.3240 6.4418 6.4418 6.5558 6.5558 6.6743 6.6743 7.6451 7.6451 8.3108 8.3108 9.1818 9.1818 9.2515 9.2515 9.4734 9.4734 9.6503 9.6503 9.8393 9.8393 12.9202 12.9202 12.9999 12.9999 13.2004 13.2004 13.2257 13.2257 13.2480 13.2480 13.3545 13.3545 13.5810 13.5810 13.7370 13.7370 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 0.0000 0.0000 k = 0.0000 0.1443 0.0937 ( 5617 PWs) bands (ev): -38.7692 -38.7692 -38.7675 -38.7675 -38.7419 -38.7419 -38.7402 -38.7402 -17.7891 -17.7891 -17.7775 -17.7775 -17.6642 -17.6642 -17.6577 -17.6577 -17.3179 -17.3179 -17.3074 -17.3074 -17.2009 -17.2009 -17.1971 -17.1971 -17.1585 -17.1585 -17.1567 -17.1567 -17.1349 -17.1349 -17.1199 -17.1199 -7.9701 -7.9701 -7.9508 -7.9508 -7.3434 -7.3434 -7.3342 -7.3342 -1.9822 -1.9822 -1.9471 -1.9471 5.2226 5.2226 5.2321 5.2321 5.5942 5.5942 5.6621 5.6621 5.6752 5.6752 5.7065 5.7065 6.0426 6.0426 6.1669 6.1669 6.4718 6.4718 6.5287 6.5287 6.9458 6.9458 7.3775 7.3775 8.5468 8.5468 8.9205 8.9205 9.3847 9.3847 9.4713 9.4713 9.6960 9.6960 9.7903 9.7903 12.9316 12.9316 12.9698 12.9698 13.2274 13.2274 13.2561 13.2561 13.2960 13.2960 13.3686 13.3686 13.6055 13.6055 13.7250 13.7251 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5607 PWs) bands (ev): -38.7596 -38.7596 -38.7563 -38.7563 -38.7379 -38.7379 -38.7346 -38.7346 -17.8161 -17.8161 -17.8006 -17.8006 -17.7248 -17.7248 -17.7157 -17.7157 -17.3490 -17.3490 -17.3311 -17.3311 -17.2649 -17.2649 -17.2551 -17.2551 -17.2053 -17.2053 -17.1933 -17.1933 -17.1512 -17.1512 -17.1242 -17.1242 -7.7647 -7.7647 -7.7415 -7.7415 -7.2557 -7.2557 -7.2472 -7.2472 -1.7703 -1.7703 -1.7118 -1.7118 4.9010 4.9010 5.2560 5.2560 5.5420 5.5420 5.6657 5.6657 5.7793 5.7793 5.8287 5.8287 5.8594 5.8594 6.4937 6.4937 6.8551 6.8551 6.8612 6.8612 6.9641 6.9641 7.2506 7.2506 7.8450 7.8450 8.4668 8.4668 8.8071 8.8071 8.9482 8.9482 9.1529 9.1529 9.3690 9.3690 13.1021 13.1021 13.1446 13.1446 13.2450 13.2450 13.2767 13.2767 13.4870 13.4870 13.6295 13.6295 13.6811 13.6811 13.8638 13.8638 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 0.0000 0.0000 k = 0.0000 0.2887 0.0937 ( 5605 PWs) bands (ev): -38.7588 -38.7588 -38.7572 -38.7572 -38.7370 -38.7370 -38.7353 -38.7353 -17.8124 -17.8124 -17.8047 -17.8047 -17.7223 -17.7223 -17.7177 -17.7177 -17.3450 -17.3450 -17.3362 -17.3362 -17.2624 -17.2624 -17.2575 -17.2575 -17.2023 -17.2023 -17.1965 -17.1965 -17.1438 -17.1438 -17.1304 -17.1304 -7.7589 -7.7589 -7.7474 -7.7474 -7.2535 -7.2535 -7.2492 -7.2492 -1.7558 -1.7558 -1.7265 -1.7265 4.9758 4.9758 5.1542 5.1542 5.5247 5.5247 5.5833 5.5833 5.7912 5.7912 5.8158 5.8158 6.0871 6.0871 6.3866 6.3866 6.8842 6.8842 6.9013 6.9013 6.9380 6.9380 7.1360 7.1360 8.0257 8.0257 8.3801 8.3801 8.7946 8.7946 8.9338 8.9338 9.2061 9.2061 9.3140 9.3140 13.1422 13.1422 13.2046 13.2046 13.2317 13.2317 13.3601 13.3601 13.4320 13.4320 13.4472 13.4472 13.8734 13.8734 13.9415 13.9415 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5585 PWs) bands (ev): -38.7482 -38.7482 -38.7449 -38.7449 -38.7339 -38.7339 -38.7307 -38.7307 -17.8457 -17.8457 -17.8357 -17.8357 -17.7966 -17.7966 -17.7905 -17.7905 -17.3726 -17.3726 -17.3596 -17.3596 -17.3203 -17.3203 -17.3114 -17.3114 -17.2243 -17.2243 -17.2057 -17.2057 -17.1645 -17.1645 -17.1394 -17.1394 -7.5392 -7.5392 -7.5273 -7.5273 -7.2019 -7.2019 -7.1982 -7.1982 -1.4670 -1.4670 -1.4373 -1.4373 4.7833 4.7833 4.7956 4.7956 5.6350 5.6350 5.8678 5.8678 5.9216 5.9216 5.9409 5.9409 6.0091 6.0091 6.2376 6.2376 6.6299 6.6299 7.1154 7.1154 7.2457 7.2457 7.3332 7.3332 7.3962 7.3962 8.1819 8.1819 8.4441 8.4441 8.7166 8.7166 8.7990 8.7990 8.9386 8.9386 12.9799 12.9799 13.2541 13.2541 13.3924 13.3924 13.4101 13.4101 13.4440 13.4440 13.6627 13.6627 13.7969 13.7969 13.9555 13.9555 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 0.0000 0.0000 k = 0.0000 0.4330 0.0937 ( 5573 PWs) bands (ev): -38.7475 -38.7475 -38.7459 -38.7459 -38.7330 -38.7330 -38.7314 -38.7314 -17.8433 -17.8433 -17.8383 -17.8383 -17.7950 -17.7950 -17.7919 -17.7919 -17.3697 -17.3697 -17.3633 -17.3633 -17.3179 -17.3179 -17.3135 -17.3135 -17.2203 -17.2203 -17.2114 -17.2114 -17.1569 -17.1569 -17.1447 -17.1447 -7.5362 -7.5362 -7.5303 -7.5303 -7.2009 -7.2009 -7.1991 -7.1991 -1.4596 -1.4596 -1.4447 -1.4447 4.7883 4.7883 4.7997 4.7997 5.6350 5.6350 5.7838 5.7838 5.9264 5.9264 5.9361 5.9361 6.0636 6.0636 6.3967 6.3967 6.5006 6.5006 6.8480 6.8480 7.3472 7.3472 7.3793 7.3793 7.6496 7.6496 8.0939 8.0939 8.4520 8.4520 8.6358 8.6358 8.8342 8.8342 8.9039 8.9039 13.0550 13.0550 13.2233 13.2233 13.3214 13.3214 13.4882 13.4882 13.4941 13.4941 13.5257 13.5257 13.9839 13.9839 14.0544 14.0544 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5550 PWs) bands (ev): -38.7426 -38.7426 -38.7395 -38.7395 -38.7330 -38.7330 -38.7298 -38.7298 -17.8565 -17.8565 -17.8468 -17.8468 -17.8344 -17.8344 -17.8295 -17.8295 -17.3798 -17.3798 -17.3691 -17.3691 -17.3426 -17.3426 -17.3339 -17.3339 -17.2257 -17.2257 -17.2046 -17.2046 -17.1718 -17.1718 -17.1478 -17.1478 -7.4320 -7.4320 -7.4233 -7.4233 -7.2018 -7.2018 -7.1987 -7.1987 -1.3105 -1.3105 -1.3019 -1.3019 4.4852 4.4852 4.7869 4.7869 5.6302 5.6302 5.7026 5.7026 5.9816 5.9816 5.9893 5.9893 6.2976 6.2976 6.4032 6.4032 6.4984 6.4984 6.7874 6.7874 7.2246 7.2246 7.5648 7.5648 7.5868 7.5868 8.3051 8.3051 8.3235 8.3235 8.3616 8.3616 8.6993 8.6993 8.7297 8.7297 12.7501 12.7501 13.3222 13.3222 13.3663 13.3663 13.4329 13.4329 13.5084 13.5084 13.6762 13.6762 13.7908 13.7908 13.8596 13.8596 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 0.0000 0.0000 k = 0.0000-0.5774 0.0937 ( 5578 PWs) bands (ev): -38.7420 -38.7420 -38.7405 -38.7405 -38.7320 -38.7320 -38.7305 -38.7305 -17.8542 -17.8542 -17.8494 -17.8494 -17.8331 -17.8331 -17.8307 -17.8307 -17.3775 -17.3775 -17.3722 -17.3722 -17.3402 -17.3402 -17.3359 -17.3359 -17.2214 -17.2214 -17.2114 -17.2114 -17.1642 -17.1642 -17.1528 -17.1528 -7.4298 -7.4298 -7.4255 -7.4255 -7.2011 -7.2011 -7.1995 -7.1995 -1.3084 -1.3084 -1.3040 -1.3040 4.5484 4.5484 4.6953 4.6953 5.7635 5.7635 5.7951 5.7951 5.9834 5.9834 5.9871 5.9871 6.0501 6.0501 6.0780 6.0780 6.7500 6.7500 7.0331 7.0331 7.2929 7.2929 7.5705 7.5705 7.5809 7.5809 7.8864 7.8864 8.4087 8.4087 8.4909 8.4909 8.7072 8.7072 8.7223 8.7223 12.8483 12.8483 13.0836 13.0836 13.4664 13.4664 13.5280 13.5280 13.5528 13.5528 13.5641 13.5641 13.9471 13.9471 13.9905 13.9906 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5577 PWs) bands (ev): -38.7627 -38.7627 -38.7594 -38.7594 -38.7393 -38.7393 -38.7359 -38.7359 -17.8088 -17.8088 -17.7912 -17.7912 -17.7052 -17.7052 -17.6948 -17.6948 -17.3416 -17.3416 -17.3229 -17.3229 -17.2472 -17.2472 -17.2367 -17.2367 -17.1948 -17.1948 -17.1861 -17.1861 -17.1499 -17.1499 -17.1217 -17.1217 -7.8277 -7.8277 -7.8004 -7.8004 -7.2794 -7.2794 -7.2685 -7.2685 -1.8441 -1.8441 -1.7806 -1.7806 5.0241 5.0241 5.4010 5.4010 5.4460 5.4460 5.4845 5.4845 5.7051 5.7051 5.7846 5.7846 6.0380 6.0380 6.4795 6.4795 6.6875 6.6875 6.7688 6.7688 7.1122 7.1122 7.1414 7.1414 8.2290 8.2290 8.6005 8.6005 8.9125 8.9125 8.9257 8.9257 9.3150 9.3150 9.3736 9.3736 13.1204 13.1204 13.1316 13.1316 13.1860 13.1860 13.2020 13.2020 13.4871 13.4871 13.6775 13.6775 13.7032 13.7032 13.7502 13.7502 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 0.0000 0.0000 k = 0.1250 0.2165 0.0937 ( 5614 PWs) bands (ev): -38.7619 -38.7619 -38.7603 -38.7603 -38.7384 -38.7384 -38.7367 -38.7367 -17.8048 -17.8048 -17.7959 -17.7959 -17.7026 -17.7026 -17.6970 -17.6970 -17.3375 -17.3375 -17.3282 -17.3282 -17.2453 -17.2453 -17.2388 -17.2388 -17.1925 -17.1925 -17.1883 -17.1883 -17.1425 -17.1425 -17.1282 -17.1282 -7.8210 -7.8210 -7.8074 -7.8074 -7.2766 -7.2766 -7.2712 -7.2712 -1.8283 -1.8283 -1.7966 -1.7966 5.0972 5.0972 5.2867 5.2867 5.4188 5.4188 5.4556 5.4556 5.8069 5.8069 5.8213 5.8213 6.0721 6.0721 6.2986 6.2986 6.7248 6.7248 6.7819 6.7819 7.1727 7.1727 7.1944 7.1944 8.2615 8.2615 8.4370 8.4370 8.9067 8.9067 8.9312 8.9312 9.3634 9.3634 9.3965 9.3965 13.1177 13.1177 13.1235 13.1235 13.2254 13.2254 13.2570 13.2570 13.4584 13.4584 13.5759 13.5759 13.7994 13.7994 13.8293 13.8293 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5574 PWs) bands (ev): -38.7517 -38.7517 -38.7484 -38.7484 -38.7349 -38.7349 -38.7317 -38.7317 -17.8383 -17.8383 -17.8274 -17.8274 -17.7631 -17.7631 -17.7554 -17.7554 -17.3756 -17.3756 -17.3636 -17.3636 -17.2954 -17.2954 -17.2836 -17.2836 -17.2262 -17.2262 -17.2098 -17.2098 -17.1655 -17.1655 -17.1386 -17.1386 -7.6069 -7.6069 -7.5923 -7.5923 -7.2111 -7.2111 -7.2066 -7.2066 -1.5662 -1.5662 -1.5250 -1.5250 4.9551 4.9551 5.1321 5.1321 5.3766 5.3766 5.7485 5.7485 5.8192 5.8192 5.8647 5.8647 6.0933 6.0933 6.3863 6.3863 6.7172 6.7172 7.1417 7.1417 7.1702 7.1702 7.2931 7.2931 7.3800 7.3800 8.3182 8.3182 8.3559 8.3559 8.6760 8.6760 8.8755 8.8755 8.9416 8.9416 13.0557 13.0557 13.0737 13.0737 13.2346 13.2346 13.3949 13.3949 13.4223 13.4223 13.8365 13.8365 13.8965 13.8965 14.0877 14.0877 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 0.0000 0.0000 k = 0.1250 0.3608 0.0937 ( 5571 PWs) bands (ev): -38.7510 -38.7510 -38.7494 -38.7494 -38.7340 -38.7340 -38.7324 -38.7324 -17.8360 -17.8360 -17.8298 -17.8298 -17.7619 -17.7619 -17.7565 -17.7565 -17.3728 -17.3728 -17.3667 -17.3667 -17.2944 -17.2944 -17.2850 -17.2850 -17.2226 -17.2226 -17.2147 -17.2147 -17.1581 -17.1581 -17.1440 -17.1440 -7.6033 -7.6033 -7.5960 -7.5960 -7.2100 -7.2100 -7.2077 -7.2077 -1.5560 -1.5560 -1.5353 -1.5353 4.9979 4.9979 5.0883 5.0883 5.4225 5.4225 5.5760 5.5760 5.8457 5.8457 5.8935 5.8935 6.2477 6.2477 6.5019 6.5019 6.5849 6.5849 6.8673 6.8673 7.1792 7.1792 7.2079 7.2079 7.8152 7.8152 8.1879 8.1879 8.4264 8.4264 8.5758 8.5758 8.8906 8.8906 8.9261 8.9261 13.0439 13.0439 13.0799 13.0799 13.2573 13.2573 13.3421 13.3421 13.5352 13.5352 13.7074 13.7074 14.0363 14.0363 14.1195 14.1196 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 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5549 PWs) bands (ev): -38.7427 -38.7427 -38.7395 -38.7395 -38.7330 -38.7330 -38.7298 -38.7298 -17.8664 -17.8664 -17.8585 -17.8585 -17.8063 -17.8063 -17.7999 -17.7999 -17.4055 -17.4055 -17.3975 -17.3975 -17.3200 -17.3200 -17.3108 -17.3108 -17.2344 -17.2344 -17.2131 -17.2131 -17.1800 -17.1800 -17.1545 -17.1545 -7.4299 -7.4299 -7.4217 -7.4217 -7.2002 -7.2002 -7.1971 -7.1971 -1.3143 -1.3143 -1.3015 -1.3015 4.7012 4.7012 4.9214 4.9214 5.6523 5.6523 5.6742 5.6742 5.7613 5.7613 5.9710 5.9710 6.3013 6.3013 6.4000 6.4000 6.5522 6.5522 7.0172 7.0172 7.2557 7.2557 7.4685 7.4685 7.5602 7.5602 7.9837 7.9837 8.1526 8.1526 8.3681 8.3681 8.5894 8.5894 8.6545 8.6545 12.6490 12.6490 12.9774 12.9774 13.2426 13.2426 13.3203 13.3203 13.4706 13.4706 13.7719 13.7719 13.9085 13.9085 14.0944 14.0944 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 0.0000 0.0000 k = 0.1250 0.5052 0.0937 ( 5556 PWs) bands (ev): -38.7420 -38.7420 -38.7405 -38.7405 -38.7320 -38.7320 -38.7305 -38.7305 -17.8649 -17.8649 -17.8601 -17.8601 -17.8054 -17.8054 -17.8008 -17.8008 -17.4037 -17.4037 -17.3994 -17.3994 -17.3194 -17.3194 -17.3117 -17.3117 -17.2304 -17.2304 -17.2195 -17.2195 -17.1732 -17.1732 -17.1586 -17.1586 -7.4279 -7.4279 -7.4238 -7.4238 -7.1994 -7.1994 -7.1979 -7.1979 -1.3113 -1.3113 -1.3045 -1.3045 4.7513 4.7513 4.8601 4.8601 5.6946 5.6946 5.7389 5.7389 5.7509 5.7509 5.9133 5.9133 6.1546 6.1546 6.3095 6.3095 6.7697 6.7697 7.0602 7.0602 7.2687 7.2687 7.4392 7.4392 7.6301 7.6301 7.8636 7.8636 8.2366 8.2366 8.3280 8.3280 8.5815 8.5815 8.6204 8.6204 12.7088 12.7088 12.8599 12.8599 13.3014 13.3014 13.3560 13.3560 13.5279 13.5279 13.6649 13.6649 14.0774 14.0775 14.1582 14.1583 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5576 PWs) bands (ev): -38.7427 -38.7427 -38.7395 -38.7395 -38.7330 -38.7330 -38.7298 -38.7298 -17.8695 -17.8695 -17.8619 -17.8619 -17.7839 -17.7839 -17.7771 -17.7771 -17.4263 -17.4263 -17.4190 -17.4190 -17.3006 -17.3006 -17.2923 -17.2923 -17.2476 -17.2476 -17.2243 -17.2243 -17.1885 -17.1885 -17.1609 -17.1609 -7.4279 -7.4279 -7.4201 -7.4201 -7.1985 -7.1985 -7.1957 -7.1957 -1.3175 -1.3175 -1.3018 -1.3018 5.1894 5.1894 5.1939 5.1939 5.2710 5.2710 5.3783 5.3783 5.7051 5.7051 6.0220 6.0220 6.4388 6.4388 6.4814 6.4814 6.5715 6.5715 7.0807 7.0807 7.3227 7.3227 7.4095 7.4095 7.4544 7.4544 7.7112 7.7112 8.0880 8.0880 8.2534 8.2534 8.4361 8.4361 8.6331 8.6331 12.5221 12.5221 12.7634 12.7634 13.1339 13.1339 13.2345 13.2345 13.4327 13.4327 13.8117 13.8117 14.1549 14.1549 14.1694 14.1694 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 0.0000 0.0000 k = 0.2500 0.4330 0.0937 ( 5549 PWs) bands (ev): -38.7421 -38.7421 -38.7405 -38.7405 -38.7320 -38.7320 -38.7304 -38.7304 -17.8682 -17.8682 -17.8631 -17.8631 -17.7834 -17.7834 -17.7776 -17.7776 -17.4246 -17.4246 -17.4208 -17.4208 -17.2995 -17.2995 -17.2937 -17.2937 -17.2439 -17.2439 -17.2298 -17.2298 -17.1826 -17.1826 -17.1643 -17.1643 -7.4259 -7.4259 -7.4221 -7.4221 -7.1978 -7.1978 -7.1963 -7.1963 -1.3138 -1.3138 -1.3054 -1.3054 5.1531 5.1531 5.1600 5.1600 5.3645 5.3645 5.4185 5.4185 5.7399 5.7399 5.8971 5.8971 6.3404 6.3404 6.3754 6.3754 6.8058 6.8058 7.0932 7.0932 7.2615 7.2615 7.4375 7.4375 7.5750 7.5750 7.6648 7.6648 8.1386 8.1386 8.2157 8.2157 8.4423 8.4423 8.5440 8.5440 12.5701 12.5701 12.6861 12.6861 13.1706 13.1706 13.2184 13.2184 13.5430 13.5430 13.7287 13.7287 14.1952 14.1953 14.2110 14.2110 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5536 PWs) bands (ev): -38.7376 -38.7376 -38.7344 -38.7344 -38.7336 -38.7336 -38.7304 -38.7304 -17.8843 -17.8843 -17.8776 -17.8776 -17.7871 -17.7871 -17.7809 -17.7808 -17.4537 -17.4537 -17.4468 -17.4468 -17.2983 -17.2983 -17.2941 -17.2941 -17.2558 -17.2558 -17.2270 -17.2270 -17.2005 -17.2005 -17.1729 -17.1729 -7.3238 -7.3238 -7.3186 -7.3186 -7.2265 -7.2265 -7.2233 -7.2233 -1.1991 -1.1991 -1.1945 -1.1945 4.9767 4.9767 5.2013 5.2013 5.4563 5.4563 5.4601 5.4601 5.8056 5.8056 5.8525 5.8525 6.2918 6.2918 6.6970 6.6970 6.8281 6.8281 7.0272 7.0272 7.2301 7.2301 7.4173 7.4173 7.4412 7.4412 7.6740 7.6740 7.7107 7.7107 8.1919 8.1919 8.3099 8.3099 8.4277 8.4277 12.1673 12.1673 12.6705 12.6705 12.8937 12.8937 13.2902 13.2902 13.4148 13.4148 13.5766 13.5766 14.2889 14.2890 14.3689 14.3694 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 0.0000 0.0000 k = 0.2500 0.5774 0.0937 ( 5561 PWs) bands (ev): -38.7371 -38.7371 -38.7358 -38.7358 -38.7322 -38.7322 -38.7309 -38.7309 -17.8832 -17.8832 -17.8787 -17.8787 -17.7867 -17.7867 -17.7812 -17.7812 -17.4524 -17.4524 -17.4482 -17.4482 -17.2978 -17.2978 -17.2949 -17.2949 -17.2541 -17.2541 -17.2297 -17.2297 -17.1978 -17.1978 -17.1744 -17.1744 -7.3225 -7.3225 -7.3199 -7.3199 -7.2257 -7.2257 -7.2241 -7.2241 -1.1990 -1.1990 -1.1946 -1.1946 5.0440 5.0440 5.1603 5.1603 5.4667 5.4667 5.4967 5.4967 5.6812 5.6812 5.7656 5.7656 6.4525 6.4525 6.5807 6.5807 7.0504 7.0504 7.0623 7.0623 7.1626 7.1626 7.3200 7.3200 7.4771 7.4771 7.5696 7.5696 7.9049 7.9049 8.0998 8.0998 8.3111 8.3111 8.3782 8.3782 12.2472 12.2472 12.4598 12.4598 13.1143 13.1143 13.2910 13.2910 13.4397 13.4397 13.5028 13.5028 14.3297 14.3297 14.3923 14.3923 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 0.0000 0.0000 the Fermi energy is 11.0932 ev ! total energy = -564.70847777 Ry Harris-Foulkes estimate = -564.70847778 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.06179127 Ry hartree contribution = 128.10228270 Ry xc contribution = -110.70960706 Ry ewald contribution = -402.03936214 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Sc2SO2.save init_run : 1.97s CPU 2.05s WALL ( 1 calls) electrons : 108.02s CPU 109.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 1.58s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 93.37s CPU 94.60s WALL ( 17 calls) sum_band : 12.12s CPU 12.26s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.11s WALL ( 18 calls) newd : 2.38s CPU 2.42s WALL ( 18 calls) mix_rho : 0.08s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 700 calls) cegterg : 89.70s CPU 90.81s WALL ( 340 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.60s WALL ( 340 calls) addusdens : 1.76s CPU 1.77s WALL ( 17 calls) Called by *egterg: h_psi : 40.82s CPU 41.47s WALL ( 1852 calls) s_psi : 5.25s CPU 5.28s WALL ( 1852 calls) g_psi : 0.15s CPU 0.13s WALL ( 1492 calls) cdiaghg : 32.40s CPU 32.71s WALL ( 1832 calls) cegterg:over : 4.38s CPU 4.54s WALL ( 1492 calls) cegterg:upda : 3.82s CPU 3.83s WALL ( 1492 calls) cegterg:last : 1.42s CPU 1.44s WALL ( 374 calls) cdiaghg:chol : 2.20s CPU 1.98s WALL ( 1832 calls) cdiaghg:inve : 1.39s CPU 1.47s WALL ( 1832 calls) cdiaghg:para : 2.50s CPU 2.63s WALL ( 3664 calls) Called by h_psi: h_psi:vloc : 29.43s CPU 29.96s WALL ( 1852 calls) h_psi:vnl : 11.21s CPU 11.31s WALL ( 1852 calls) add_vuspsi : 6.17s CPU 6.06s WALL ( 1852 calls) General routines calbec : 6.73s CPU 6.99s WALL ( 2192 calls) fft : 0.25s CPU 0.24s WALL ( 542 calls) ffts : 0.02s CPU 0.02s WALL ( 140 calls) fftw : 30.97s CPU 31.51s WALL ( 455916 calls) interpolate : 0.09s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 14.71s CPU 15.05s WALL ( 456598 calls) PWSCF : 1m53.89s CPU 1m57.27s WALL This run was terminated on: 21: 0:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=