Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:19:42 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 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 24 24 7 914 914 141 Max 25 25 8 921 921 148 Sum 889 889 253 33043 33043 5165 bravais-lattice index = 14 lattice parameter (alat) = 6.3627 a.u. unit-cell volume = 341.8716 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.362707 celldm(2)= 1.000000 celldm(3)= 1.532522 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 1.532522 ) 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 0.652519 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7662608 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7662608 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7662608 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7662608 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7662608 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7662608 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7662608 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7662608 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7662608 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7662608 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7662608 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7662608 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1305039), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2610078), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1305039), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2610078), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1305039), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2610078), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1305039), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2610078), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1305039), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2610078), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1305039), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2610078), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1305039), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2610078), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1305039), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2610078), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1305039), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2610078), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1305039), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2610078), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1305039), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2610078), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1305039), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2610078), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 33043 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 234, 56) NL pseudopotentials 0.24 Mb ( 117, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 916) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 234, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 45.99936, renormalised to 46.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 24.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.6 secs total energy = -603.87405144 Ry Harris-Foulkes estimate = -604.17311012 Ry estimated scf accuracy < 0.43894636 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -603.63872487 Ry Harris-Foulkes estimate = -604.25907700 Ry estimated scf accuracy < 1.86431146 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 2.9 total cpu time spent up to now is 19.2 secs total energy = -603.98800694 Ry Harris-Foulkes estimate = -604.05309985 Ry estimated scf accuracy < 0.25107758 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 1.6 total cpu time spent up to now is 22.3 secs total energy = -604.01257536 Ry Harris-Foulkes estimate = -604.01380619 Ry estimated scf accuracy < 0.00424952 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 3.4 total cpu time spent up to now is 26.8 secs total energy = -604.01419772 Ry Harris-Foulkes estimate = -604.01428911 Ry estimated scf accuracy < 0.00031408 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-07, avg # of iterations = 2.2 total cpu time spent up to now is 30.0 secs total energy = -604.01421731 Ry Harris-Foulkes estimate = -604.01422829 Ry estimated scf accuracy < 0.00002983 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 2.7 total cpu time spent up to now is 34.1 secs total energy = -604.01422394 Ry Harris-Foulkes estimate = -604.01422842 Ry estimated scf accuracy < 0.00001363 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs total energy = -604.01422599 Ry Harris-Foulkes estimate = -604.01422603 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 2.4 total cpu time spent up to now is 41.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4113 PWs) bands (ev): -77.2533 -77.2533 -77.2401 -77.2401 -42.9706 -42.9706 -42.9296 -42.9296 -41.3000 -41.3000 -41.2102 -41.2102 -41.1819 -41.1819 -41.1669 -41.1669 -1.6160 -1.6160 0.9528 0.9528 6.5822 6.5822 9.5002 9.5002 9.5142 9.5142 11.4975 11.4975 12.3782 12.3782 12.3883 12.3883 12.6045 12.6045 12.6958 12.6958 12.9535 12.9535 13.0460 13.0460 13.7819 13.7819 13.7891 13.7891 13.8356 13.8356 15.1458 15.1458 17.0022 17.0022 17.0436 17.0436 18.3675 18.3675 20.3055 20.3055 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 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 0.1305 ( 4120 PWs) bands (ev): -77.2522 -77.2522 -77.2414 -77.2414 -42.9664 -42.9664 -42.9332 -42.9332 -41.2917 -41.2917 -41.2192 -41.2192 -41.1804 -41.1804 -41.1684 -41.1684 -1.4461 -1.4461 0.5655 0.5655 7.2107 7.2107 9.6491 9.6491 9.6629 9.6629 11.3612 11.3612 11.7243 11.7243 11.7306 11.7306 12.4903 12.4903 12.4973 12.4973 13.3371 13.3371 13.4235 13.4235 13.4608 13.4608 14.1997 14.1997 14.2620 14.2620 14.7341 14.7341 16.8136 16.8136 16.8465 16.8465 18.8502 18.8502 20.8747 20.8747 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 0.6626 0.6626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2610 ( 4096 PWs) bands (ev): -77.2474 -77.2474 -77.2446 -77.2446 -42.9557 -42.9557 -42.9426 -42.9426 -41.2698 -41.2698 -41.2417 -41.2417 -41.1765 -41.1765 -41.1720 -41.1720 -0.9562 -0.9562 -0.2207 -0.2207 8.6765 8.6765 10.0889 10.0889 10.1013 10.1013 10.3370 10.3370 10.7973 10.7973 10.8055 10.8055 12.7708 12.7708 12.7747 12.7747 13.1338 13.1338 13.1480 13.1480 13.2885 13.2885 13.9264 13.9264 15.3072 15.3072 15.3275 15.3275 16.2409 16.2409 16.2509 16.2509 19.9418 19.9418 21.0722 21.0722 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 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 0.1283-0.0000 ( 4109 PWs) bands (ev): -77.2538 -77.2538 -77.2392 -77.2392 -42.9706 -42.9706 -42.9301 -42.9301 -41.2999 -41.2999 -41.2105 -41.2105 -41.1829 -41.1829 -41.1674 -41.1674 -1.4559 -1.4559 0.9858 0.9858 6.7747 6.7747 9.3789 9.3789 9.5294 9.5294 11.1291 11.1291 11.8271 11.8271 11.8689 11.8689 12.0127 12.0127 12.7252 12.7252 13.1908 13.1908 13.4458 13.4458 13.7082 13.7082 13.8059 13.8059 14.5516 14.5516 15.1079 15.1079 16.3449 16.3449 16.8341 16.8341 19.2508 19.2508 21.0080 21.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1305 ( 4112 PWs) bands (ev): -77.2526 -77.2526 -77.2404 -77.2404 -42.9665 -42.9665 -42.9338 -42.9338 -41.2917 -41.2917 -41.2195 -41.2195 -41.1814 -41.1814 -41.1689 -41.1689 -1.2909 -1.2909 0.6290 0.6290 7.3227 7.3227 9.5510 9.5510 9.6707 9.6707 10.8563 10.8563 11.2971 11.2971 11.4782 11.4782 12.3179 12.3179 12.6125 12.6125 13.3897 13.3897 13.4682 13.4682 13.8151 13.8151 14.2445 14.2445 14.3179 14.3179 14.7467 14.7467 16.2499 16.2499 16.6613 16.6613 19.6273 19.6273 21.3588 21.3588 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 0.4370 0.4370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2610 ( 4106 PWs) bands (ev): -77.2484 -77.2484 -77.2441 -77.2441 -42.9559 -42.9559 -42.9433 -42.9433 -41.2699 -41.2699 -41.2422 -41.2422 -41.1775 -41.1775 -41.1727 -41.1727 -0.8171 -0.8171 -0.1118 -0.1118 8.5550 8.5550 9.8312 9.8312 10.0672 10.0672 10.0874 10.0874 10.7254 10.7254 10.8283 10.8283 12.6659 12.6659 12.8108 12.8108 13.0724 13.0724 13.1636 13.1636 13.6248 13.6248 14.0402 14.0402 14.9810 14.9810 15.2955 15.2955 15.7968 15.7968 16.1341 16.1341 20.5534 20.5534 21.4596 21.4596 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 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 0.2566-0.0000 ( 4124 PWs) bands (ev): -77.2540 -77.2540 -77.2392 -77.2392 -42.9715 -42.9715 -42.9314 -42.9314 -41.3003 -41.3003 -41.2112 -41.2112 -41.1851 -41.1851 -41.1694 -41.1694 -0.9991 -0.9991 1.0579 1.0579 7.3277 7.3277 8.9530 8.9530 9.5773 9.5773 9.7481 9.7481 11.1666 11.1666 11.2486 11.2486 11.6583 11.6583 12.9263 12.9263 13.3484 13.3484 13.6261 13.6261 13.7374 13.7374 13.8042 13.8042 14.9158 14.9158 15.4478 15.4478 15.5353 15.5353 16.6743 16.6743 19.8561 19.8561 21.8102 21.8103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.1305 ( 4124 PWs) bands (ev): -77.2526 -77.2526 -77.2406 -77.2406 -42.9673 -42.9673 -42.9349 -42.9349 -41.2921 -41.2921 -41.2200 -41.2200 -41.1837 -41.1837 -41.1709 -41.1709 -0.8503 -0.8503 0.7855 0.7855 7.5796 7.5796 9.2247 9.2247 9.5328 9.5328 9.6978 9.6978 10.9873 10.9873 11.0349 11.0349 11.9631 11.9631 12.8541 12.8541 13.2979 13.2979 13.5129 13.5129 13.7677 13.7677 14.3413 14.3413 14.6774 14.6774 14.9732 14.9732 15.6094 15.6094 16.4586 16.4586 20.1180 20.1180 20.7308 20.7308 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 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2610 ( 4119 PWs) bands (ev): -77.2487 -77.2487 -77.2443 -77.2443 -42.9569 -42.9569 -42.9445 -42.9445 -41.2704 -41.2704 -41.2428 -41.2428 -41.1797 -41.1797 -41.1748 -41.1748 -0.4282 -0.4282 0.1811 0.1811 8.1447 8.1447 8.8201 8.8201 10.0360 10.0360 10.0967 10.0967 10.5364 10.5364 10.7442 10.7442 12.4235 12.4235 12.8839 12.8839 12.9752 12.9752 13.2351 13.2351 14.0727 14.0727 14.2162 14.2162 14.7187 14.7187 15.1335 15.1335 15.2358 15.2358 15.8970 15.8970 20.4693 20.4693 20.5126 20.5126 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 0.8596 0.8596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4132 PWs) bands (ev): -77.2538 -77.2538 -77.2395 -77.2395 -42.9725 -42.9725 -42.9326 -42.9326 -41.3008 -41.3008 -41.2119 -41.2119 -41.1874 -41.1874 -41.1716 -41.1716 -0.3303 -0.3303 1.0840 1.0840 7.8048 7.8048 8.1546 8.1546 9.0526 9.0526 9.6061 9.6061 10.4589 10.4589 10.8427 10.8427 11.5449 11.5449 13.1592 13.1592 13.4270 13.4270 13.5429 13.5429 13.6526 13.6526 13.8231 13.8231 14.5394 14.5394 14.8539 14.8539 16.1066 16.1066 16.8176 16.8176 19.7491 19.7491 20.7970 20.7971 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1305 ( 4128 PWs) bands (ev): -77.2521 -77.2521 -77.2409 -77.2409 -42.9684 -42.9684 -42.9361 -42.9361 -41.2927 -41.2927 -41.2206 -41.2206 -41.1859 -41.1859 -41.1731 -41.1731 -0.2131 -0.2131 0.9281 0.9281 7.5233 7.5233 8.2164 8.2164 9.3892 9.3892 9.7010 9.7010 10.5078 10.5078 10.6911 10.6911 11.7688 11.7688 13.1188 13.1188 13.2344 13.2344 13.5741 13.5741 13.6888 13.6888 14.1391 14.1391 14.3613 14.3613 14.9058 14.9058 16.0592 16.0592 16.4293 16.4293 19.2538 19.2538 20.1599 20.1599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2610 ( 4122 PWs) bands (ev): -77.2486 -77.2486 -77.2441 -77.2441 -42.9579 -42.9579 -42.9456 -42.9456 -41.2709 -41.2709 -41.2434 -41.2434 -41.1820 -41.1820 -41.1770 -41.1770 0.1092 0.1092 0.5432 0.5432 7.5005 7.5005 7.8250 7.8250 9.9654 9.9654 10.1417 10.1417 10.3379 10.3379 10.5283 10.5283 12.2610 12.2610 12.8095 12.8095 13.2239 13.2239 13.4084 13.4084 13.8531 13.8531 14.0725 14.0725 14.8127 14.8127 15.0500 15.0500 15.6000 15.6000 15.6352 15.6352 19.2319 19.2319 19.8882 19.8882 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4122 PWs) bands (ev): -77.2532 -77.2532 -77.2392 -77.2392 -42.9730 -42.9730 -42.9333 -42.9333 -41.3009 -41.3009 -41.2123 -41.2123 -41.1888 -41.1888 -41.1730 -41.1730 0.3585 0.3585 0.9289 0.9289 6.8606 6.8606 8.8514 8.8514 9.0655 9.0655 9.5967 9.5967 9.8326 9.8326 10.6776 10.6776 11.4233 11.4233 13.2814 13.2814 13.3420 13.3420 13.4693 13.4693 13.5183 13.5183 13.8740 13.8740 14.1364 14.1364 14.7103 14.7103 16.2291 16.2291 16.9962 16.9962 19.5499 19.5499 20.3166 20.3167 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 0.9186 0.9186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1305 ( 4134 PWs) bands (ev): -77.2521 -77.2521 -77.2410 -77.2410 -42.9691 -42.9691 -42.9369 -42.9369 -41.2929 -41.2929 -41.2211 -41.2211 -41.1875 -41.1875 -41.1746 -41.1746 0.4219 0.4219 0.8878 0.8878 6.8138 6.8138 8.0545 8.0545 9.6376 9.6376 9.6780 9.6780 10.1278 10.1278 10.5361 10.5361 11.6671 11.6671 13.2202 13.2202 13.3853 13.3853 13.5301 13.5301 13.6024 13.6024 13.9501 13.9501 14.0452 14.0452 14.9010 14.9010 16.2586 16.2586 16.4287 16.4287 18.6891 18.6891 20.1640 20.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2610 ( 4138 PWs) bands (ev): -77.2488 -77.2488 -77.2445 -77.2445 -42.9587 -42.9587 -42.9465 -42.9465 -41.2713 -41.2713 -41.2439 -41.2439 -41.1835 -41.1835 -41.1786 -41.1786 0.5822 0.5822 0.7628 0.7628 6.8817 6.8817 7.2976 7.2976 9.9024 9.9024 10.1110 10.1110 10.2232 10.2232 10.3583 10.3583 12.2552 12.2552 12.8754 12.8754 13.4879 13.4879 13.5881 13.5881 13.6763 13.6763 13.8534 13.8534 14.4889 14.4889 15.3924 15.3924 15.4254 15.4254 16.0950 16.0950 18.4351 18.4351 19.4986 19.4986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4121 PWs) bands (ev): -77.2543 -77.2543 -77.2389 -77.2389 -42.9711 -42.9711 -42.9311 -42.9311 -41.3001 -41.3001 -41.2111 -41.2111 -41.1845 -41.1845 -41.1687 -41.1687 -1.1471 -1.1471 1.0393 1.0393 7.1477 7.1477 9.1689 9.1689 9.5176 9.5176 10.2121 10.2121 11.0718 11.0718 11.3812 11.3812 11.8441 11.8441 12.8708 12.8708 13.3747 13.3747 13.6552 13.6552 13.7082 13.7082 13.7946 13.7946 15.0119 15.0119 15.2612 15.2612 15.9516 15.9516 16.2696 16.2696 20.3028 20.3028 21.3894 21.3894 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 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 = 0.1111 0.1925 0.1305 ( 4121 PWs) bands (ev): -77.2525 -77.2525 -77.2407 -77.2407 -42.9671 -42.9671 -42.9346 -42.9346 -41.2920 -41.2920 -41.2198 -41.2198 -41.1830 -41.1830 -41.1703 -41.1703 -0.9927 -0.9927 0.7397 0.7397 7.5137 7.5137 9.4197 9.4197 9.6156 9.6156 9.9389 9.9389 10.9272 10.9272 11.1016 11.1016 12.2564 12.2564 12.6591 12.6591 13.3624 13.3624 13.4822 13.4822 13.7860 13.7860 14.3660 14.3660 14.7640 14.7640 14.8215 14.8215 15.7869 15.7869 16.2835 16.2835 20.6028 20.6028 21.3502 21.3502 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 0.1791 0.1791 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2610 ( 4123 PWs) bands (ev): -77.2490 -77.2490 -77.2443 -77.2443 -42.9566 -42.9566 -42.9442 -42.9442 -41.2702 -41.2702 -41.2427 -41.2427 -41.1791 -41.1791 -41.1742 -41.1742 -0.5527 -0.5527 0.0897 0.0897 8.2995 8.2995 9.1390 9.1390 10.0149 10.0149 10.1061 10.1061 10.5058 10.5058 10.8019 10.8019 12.6444 12.6444 12.7334 12.7334 13.0207 13.0207 13.1726 13.1726 14.0471 14.0471 14.1884 14.1884 14.6143 14.6143 15.1450 15.1450 15.4017 15.4017 15.9579 15.9579 21.2565 21.2565 21.3455 21.3457 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4140 PWs) bands (ev): -77.2540 -77.2540 -77.2399 -77.2399 -42.9723 -42.9723 -42.9322 -42.9322 -41.3007 -41.3007 -41.2116 -41.2116 -41.1868 -41.1868 -41.1710 -41.1710 -0.5820 -0.5820 1.0965 1.0965 7.8395 7.8395 8.5296 8.5296 9.0599 9.0599 9.5059 9.5059 10.5073 10.5073 10.6959 10.6959 11.8955 11.8955 13.1109 13.1109 13.4658 13.4658 13.5919 13.5919 13.7410 13.7410 13.7971 13.7971 14.7557 14.7557 15.2799 15.2799 15.8752 15.8752 16.1440 16.1440 20.6757 20.6757 20.7363 20.7363 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 0.2870 0.2870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1305 ( 4131 PWs) bands (ev): -77.2524 -77.2524 -77.2410 -77.2410 -42.9681 -42.9681 -42.9357 -42.9357 -41.2925 -41.2925 -41.2204 -41.2204 -41.1852 -41.1852 -41.1724 -41.1724 -0.4511 -0.4511 0.8958 0.8958 7.7263 7.7263 8.6116 8.6116 9.3084 9.3084 9.6304 9.6304 10.4290 10.4290 10.6636 10.6636 12.1221 12.1221 12.9159 12.9159 13.3267 13.3267 13.5260 13.5260 13.6947 13.6947 14.2411 14.2411 14.5949 14.5949 15.0996 15.0996 15.6207 15.6207 16.2176 16.2176 20.3490 20.3490 20.8090 20.8090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2610 ( 4125 PWs) bands (ev): -77.2487 -77.2487 -77.2443 -77.2443 -42.9576 -42.9576 -42.9453 -42.9453 -41.2707 -41.2707 -41.2432 -41.2432 -41.1812 -41.1812 -41.1764 -41.1764 -0.0859 -0.0859 0.4221 0.4221 7.8404 7.8404 8.2246 8.2246 9.8204 9.8204 10.1238 10.1238 10.2536 10.2536 10.6110 10.6110 12.4896 12.4896 12.7805 12.7805 13.0880 13.0880 13.2872 13.2872 13.9460 13.9460 14.1901 14.1901 14.6055 14.6055 14.8753 14.8753 15.4065 15.4065 15.9426 15.9426 20.3169 20.3169 20.7465 20.7465 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4137 PWs) bands (ev): -77.2535 -77.2535 -77.2400 -77.2400 -42.9731 -42.9731 -42.9332 -42.9332 -41.3011 -41.3011 -41.2121 -41.2121 -41.1887 -41.1887 -41.1728 -41.1728 0.1065 0.1065 1.0536 1.0536 7.3270 7.3270 8.7108 8.7108 8.7519 8.7519 9.5454 9.5454 10.1053 10.1053 10.1208 10.1208 11.9554 11.9554 13.3105 13.3105 13.4126 13.4126 13.5315 13.5315 13.5803 13.5803 13.8394 13.8394 14.3081 14.3081 14.8810 14.8810 16.0302 16.0302 16.2842 16.2842 19.8341 19.8341 20.5445 20.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1305 ( 4130 PWs) bands (ev): -77.2521 -77.2521 -77.2409 -77.2409 -42.9689 -42.9689 -42.9367 -42.9367 -41.2928 -41.2928 -41.2209 -41.2209 -41.1871 -41.1871 -41.1743 -41.1743 0.1954 0.1954 0.9647 0.9647 7.2431 7.2431 8.0825 8.0825 9.3214 9.3214 9.7688 9.7688 9.9838 9.9838 10.2953 10.2953 12.0864 12.0864 13.1135 13.1135 13.3662 13.3662 13.5545 13.5545 13.6544 13.6544 14.0124 14.0124 14.1665 14.1665 15.0541 15.0541 15.7050 15.7050 16.3452 16.3452 19.5384 19.5384 20.6369 20.6369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2610 ( 4138 PWs) bands (ev): -77.2489 -77.2489 -77.2445 -77.2445 -42.9586 -42.9586 -42.9463 -42.9463 -41.2712 -41.2712 -41.2437 -41.2437 -41.1832 -41.1832 -41.1783 -41.1783 0.4315 0.4315 0.7273 0.7273 7.2428 7.2428 7.5442 7.5442 9.6341 9.6341 9.8753 9.8753 10.2233 10.2233 10.3789 10.3789 12.4318 12.4318 12.8570 12.8570 13.3504 13.3504 13.5187 13.5187 13.6840 13.6840 13.8865 13.8865 14.4236 14.4236 14.9499 14.9499 15.6184 15.6184 16.2789 16.2789 19.2811 19.2811 20.1752 20.1752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4129 PWs) bands (ev): -77.2538 -77.2538 -77.2390 -77.2390 -42.9731 -42.9731 -42.9337 -42.9337 -41.3010 -41.3010 -41.2125 -41.2125 -41.1895 -41.1895 -41.1733 -41.1733 0.5914 0.5914 0.8616 0.8616 6.8195 6.8195 8.6575 8.6575 9.4961 9.4961 9.5308 9.5308 9.7474 9.7474 9.7806 9.7806 11.9866 11.9866 13.3219 13.3219 13.3886 13.3886 13.4736 13.4736 13.5012 13.5012 13.8891 13.8891 14.0446 14.0446 14.8321 14.8321 16.0058 16.0058 16.3250 16.3250 19.5834 19.5834 20.5751 20.5751 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1305 ( 4139 PWs) bands (ev): -77.2523 -77.2523 -77.2410 -77.2410 -42.9692 -42.9692 -42.9372 -42.9372 -41.2930 -41.2930 -41.2212 -41.2212 -41.1880 -41.1880 -41.1750 -41.1750 0.6298 0.6298 0.8517 0.8517 6.8060 6.8060 8.0672 8.0672 9.4956 9.4956 9.6144 9.6144 9.9887 9.9887 10.0945 10.0945 12.0883 12.0883 13.2418 13.2418 13.3724 13.3724 13.5126 13.5126 13.6454 13.6454 13.9208 13.9208 13.9654 13.9654 15.0948 15.0948 15.6475 15.6475 16.3259 16.3259 19.3919 19.3919 20.6478 20.6478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2610 ( 4142 PWs) bands (ev): -77.2491 -77.2491 -77.2445 -77.2445 -42.9589 -42.9589 -42.9467 -42.9467 -41.2713 -41.2713 -41.2440 -41.2440 -41.1840 -41.1840 -41.1790 -41.1790 0.7204 0.7204 0.8073 0.8073 6.9108 6.9108 7.3333 7.3333 9.6139 9.6139 9.6839 9.6839 10.2098 10.2098 10.2918 10.2918 12.4521 12.4521 12.9393 12.9393 13.4887 13.4887 13.5826 13.5826 13.6528 13.6528 13.7592 13.7592 14.2841 14.2841 14.9074 14.9074 15.8077 15.8077 16.4579 16.4579 18.8866 18.8866 19.8921 19.8921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4135 PWs) bands (ev): -77.2532 -77.2532 -77.2402 -77.2402 -42.9731 -42.9731 -42.9330 -42.9330 -41.3010 -41.3010 -41.2120 -41.2120 -41.1885 -41.1885 -41.1728 -41.1728 0.0091 0.0091 1.1043 1.1043 7.8802 7.8802 8.4971 8.4971 8.5810 8.5810 9.0772 9.0772 10.1267 10.1267 10.2238 10.2238 12.1748 12.1748 13.3480 13.3480 13.4458 13.4458 13.5784 13.5784 13.6353 13.6353 13.8124 13.8124 14.4775 14.4775 15.3148 15.3148 15.5136 15.5136 15.7935 15.7935 19.4764 19.4764 21.8207 21.8207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1305 ( 4131 PWs) bands (ev): -77.2518 -77.2518 -77.2412 -77.2412 -42.9689 -42.9689 -42.9366 -42.9366 -41.2929 -41.2929 -41.2208 -41.2208 -41.1870 -41.1870 -41.1742 -41.1742 0.1068 0.1068 0.9942 0.9942 7.8364 7.8364 7.8774 7.8774 9.0932 9.0932 9.3978 9.3978 10.0622 10.0622 10.2782 10.2782 12.3513 12.3513 13.0169 13.0169 13.3913 13.3913 13.5600 13.5600 13.6527 13.6527 14.0524 14.0524 14.3025 14.3025 15.0103 15.0103 15.4729 15.4729 16.2407 16.2407 20.0207 20.0207 21.1524 21.1525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2610 ( 4140 PWs) bands (ev): -77.2486 -77.2486 -77.2450 -77.2450 -42.9586 -42.9586 -42.9462 -42.9462 -41.2712 -41.2712 -41.2436 -41.2436 -41.1831 -41.1831 -41.1783 -41.1783 0.3700 0.3700 0.7097 0.7097 7.6169 7.6169 7.6868 7.6868 9.2905 9.2905 9.6164 9.6164 10.2458 10.2458 10.3735 10.3735 12.6774 12.6774 12.7829 12.7829 13.2633 13.2633 13.4631 13.4631 13.6778 13.6778 13.8998 13.8998 14.3573 14.3573 14.6471 14.6471 15.7852 15.7852 16.3677 16.3677 20.5705 20.5705 20.8042 20.8042 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4129 PWs) bands (ev): -77.2531 -77.2531 -77.2398 -77.2398 -42.9734 -42.9734 -42.9337 -42.9337 -41.3012 -41.3012 -41.2122 -41.2122 -41.1898 -41.1898 -41.1738 -41.1738 0.5764 0.5764 0.9999 0.9999 7.1576 7.1576 8.3923 8.3923 8.7308 8.7308 9.3181 9.3181 9.8271 9.8271 10.0407 10.0407 12.3840 12.3840 13.3303 13.3303 13.4505 13.4505 13.4979 13.4979 13.5869 13.5869 13.9431 13.9431 14.1214 14.1214 15.0897 15.0897 15.4205 15.4205 15.5154 15.5154 18.8661 18.8661 21.8746 21.8746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1305 ( 4137 PWs) bands (ev): -77.2519 -77.2519 -77.2414 -77.2414 -42.9695 -42.9695 -42.9372 -42.9372 -41.2931 -41.2931 -41.2211 -41.2211 -41.1883 -41.1883 -41.1754 -41.1754 0.6253 0.6253 0.9703 0.9703 7.2092 7.2092 8.0404 8.0404 8.6384 8.6384 9.5674 9.5674 9.8929 9.8929 10.0705 10.0705 12.4970 12.4970 13.1634 13.1634 13.3576 13.3576 13.5271 13.5271 13.7625 13.7625 13.9093 13.9093 13.9915 13.9915 14.9029 14.9029 15.4581 15.4581 16.0855 16.0855 19.5059 19.5059 21.4534 21.4535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2610 ( 4151 PWs) bands (ev): -77.2492 -77.2492 -77.2449 -77.2449 -42.9591 -42.9591 -42.9469 -42.9469 -41.2714 -41.2714 -41.2440 -41.2440 -41.1844 -41.1844 -41.1794 -41.1794 0.7467 0.7467 0.8802 0.8802 7.3286 7.3286 7.5894 7.5894 8.7717 8.7717 9.2296 9.2296 10.1797 10.1797 10.2234 10.2234 12.7486 12.7486 12.9762 12.9762 13.3243 13.3243 13.5729 13.5729 13.6316 13.6316 13.7640 13.7640 14.1536 14.1536 14.5013 14.5013 16.1720 16.1720 16.6312 16.6312 20.0313 20.0313 20.8413 20.8413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4125 PWs) bands (ev): -77.2522 -77.2522 -77.2404 -77.2404 -42.9738 -42.9738 -42.9336 -42.9336 -41.3013 -41.3013 -41.2120 -41.2120 -41.1901 -41.1901 -41.1744 -41.1744 0.8766 0.8766 0.8861 0.8861 7.1661 7.1661 8.2488 8.2488 8.2568 8.2568 9.6602 9.6602 9.6608 9.6608 10.1233 10.1233 12.5600 12.5600 13.2604 13.2604 13.4050 13.4050 13.5594 13.5594 13.6223 13.6223 13.8471 13.8471 14.5544 14.5544 14.6659 14.6659 15.1693 15.1693 15.2249 15.2249 18.5602 18.5602 23.0888 23.0888 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1305 ( 4140 PWs) bands (ev): -77.2518 -77.2518 -77.2415 -77.2415 -42.9696 -42.9696 -42.9374 -42.9374 -41.2931 -41.2931 -41.2211 -41.2211 -41.1887 -41.1887 -41.1759 -41.1759 0.8871 0.8871 0.8965 0.8965 7.3747 7.3747 8.0349 8.0349 8.0384 8.0384 9.7114 9.7114 9.8761 9.8761 9.8800 9.8800 12.6764 12.6764 13.2082 13.2082 13.2707 13.2707 13.6514 13.6514 13.6665 13.6665 13.7480 13.7480 14.3525 14.3525 14.4469 14.4469 15.7056 15.7056 15.7367 15.7367 19.2037 19.2037 22.4022 22.4123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2610 ( 4158 PWs) bands (ev): -77.2497 -77.2497 -77.2447 -77.2447 -42.9593 -42.9593 -42.9473 -42.9473 -41.2714 -41.2714 -41.2442 -41.2442 -41.1849 -41.1849 -41.1799 -41.1799 0.9044 0.9044 0.9135 0.9135 7.7680 7.7680 7.7688 7.7688 7.9674 7.9674 8.8319 8.8319 10.1466 10.1466 10.1551 10.1551 12.9740 12.9740 13.0803 13.0803 13.1067 13.1067 13.4242 13.4242 13.8106 13.8106 13.8807 13.8807 14.1168 14.1168 14.2086 14.2086 16.5575 16.5575 16.5746 16.5746 20.8199 20.8200 20.9165 20.9170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7433 ev ! total energy = -604.01422602 Ry Harris-Foulkes estimate = -604.01422602 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -356.20610579 Ry hartree contribution = 203.40065384 Ry xc contribution = -68.50542744 Ry ewald contribution = -382.70319648 Ry smearing contrib. (-TS) = -0.00015015 Ry convergence has been achieved in 9 iterations Writing output data file CoS.save init_run : 1.21s CPU 1.54s WALL ( 1 calls) electrons : 36.84s CPU 38.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.14s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.55s CPU 33.26s WALL ( 10 calls) sum_band : 4.80s CPU 4.90s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.47s CPU 0.47s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 756 calls) cegterg : 29.92s CPU 30.35s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.77s WALL ( 360 calls) addusdens : 0.13s CPU 0.13s WALL ( 10 calls) Called by *egterg: h_psi : 20.24s CPU 20.45s WALL ( 1298 calls) s_psi : 0.82s CPU 0.87s WALL ( 1298 calls) g_psi : 0.02s CPU 0.04s WALL ( 902 calls) cdiaghg : 7.08s CPU 6.98s WALL ( 1226 calls) cegterg:over : 0.88s CPU 0.94s WALL ( 902 calls) cegterg:upda : 0.66s CPU 0.73s WALL ( 902 calls) cegterg:last : 0.23s CPU 0.31s WALL ( 360 calls) cdiaghg:chol : 0.47s CPU 0.41s WALL ( 1226 calls) cdiaghg:inve : 0.23s CPU 0.25s WALL ( 1226 calls) cdiaghg:para : 0.36s CPU 0.40s WALL ( 2452 calls) Called by h_psi: h_psi:vloc : 16.96s CPU 17.32s WALL ( 1298 calls) h_psi:vnl : 3.21s CPU 3.08s WALL ( 1298 calls) add_vuspsi : 1.66s CPU 1.55s WALL ( 1298 calls) General routines calbec : 1.98s CPU 1.98s WALL ( 1658 calls) fft : 0.02s CPU 0.03s WALL ( 192 calls) fftw : 19.28s CPU 19.57s WALL ( 250404 calls) Parallel routines fft_scatter : 7.40s CPU 7.41s WALL ( 250596 calls) PWSCF : 40.64s CPU 46.39s WALL This run was terminated on: 17:20:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=