Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:47 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 43 33 10 1131 767 124 Max 44 34 11 1135 778 127 Sum 1555 1213 361 40821 27791 4495 bravais-lattice index = 14 lattice parameter (alat) = 9.7680 a.u. unit-cell volume = 659.2626 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 9.767994 celldm(2)= 1.000000 celldm(3)= 0.816792 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.816792 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.224301 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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 ) ( 0.4083962 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2040502), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4081004), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6121506), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.2040502), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.4081004), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.6121506), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.2040502), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.4081004), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.6121506), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.2040502), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.4081004), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.6121506), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.2040502), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.4081004), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.6121506), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.2040502), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.4081004), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.6121506), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.2040502), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.4081004), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.6121506), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 40821 G-vectors FFT dimensions: ( 48, 48, 40) Smooth grid: 27791 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 204, 68) NL pseudopotentials 0.36 Mb ( 102, 232) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1135) G-vector shells 0.00 Mb ( 530) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 204, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.48 Mb ( 232, 2, 68) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 55.99538, renormalised to 56.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 29.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.9 total cpu time spent up to now is 10.5 secs total energy = -390.68691524 Ry Harris-Foulkes estimate = -390.99376438 Ry estimated scf accuracy < 0.41603363 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 4.0 total cpu time spent up to now is 15.7 secs total energy = -390.62863199 Ry Harris-Foulkes estimate = -391.06920724 Ry estimated scf accuracy < 1.07838814 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 3.8 total cpu time spent up to now is 20.6 secs total energy = -390.84681448 Ry Harris-Foulkes estimate = -390.89572110 Ry estimated scf accuracy < 0.14485021 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.6 total cpu time spent up to now is 24.1 secs total energy = -390.86607350 Ry Harris-Foulkes estimate = -390.86778754 Ry estimated scf accuracy < 0.00584965 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.4 total cpu time spent up to now is 29.9 secs total energy = -390.86994748 Ry Harris-Foulkes estimate = -390.87019946 Ry estimated scf accuracy < 0.00067337 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.4 total cpu time spent up to now is 33.3 secs total energy = -390.87002038 Ry Harris-Foulkes estimate = -390.87004353 Ry estimated scf accuracy < 0.00006810 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 4.2 total cpu time spent up to now is 38.3 secs total energy = -390.87004591 Ry Harris-Foulkes estimate = -390.87004787 Ry estimated scf accuracy < 0.00000783 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.40E-08, avg # of iterations = 2.6 total cpu time spent up to now is 41.6 secs total energy = -390.87004583 Ry Harris-Foulkes estimate = -390.87004665 Ry estimated scf accuracy < 0.00000311 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-09, avg # of iterations = 3.1 total cpu time spent up to now is 45.2 secs total energy = -390.87004621 Ry Harris-Foulkes estimate = -390.87004627 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 4.4 total cpu time spent up to now is 51.1 secs total energy = -390.87004630 Ry Harris-Foulkes estimate = -390.87004631 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-11, avg # of iterations = 2.1 total cpu time spent up to now is 54.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3473 PWs) bands (ev): 0.7559 0.7559 3.7944 3.7944 8.1773 8.1773 8.2618 8.2618 8.2984 8.2984 8.4536 8.4536 8.4860 8.4860 8.6077 8.6077 8.9420 8.9420 9.5179 9.5179 9.5383 9.5383 9.9075 9.9075 9.9251 9.9251 10.1106 10.1106 10.2335 10.2335 10.3888 10.3888 10.9885 10.9885 11.0536 11.0536 11.1230 11.1230 11.1262 11.1262 11.1497 11.1497 12.1047 12.1047 12.1133 12.1133 12.1872 12.1872 12.2651 12.2651 12.3009 12.3009 12.3686 12.3686 12.4584 12.4584 12.5050 12.5050 12.5614 12.5614 13.0427 13.0427 13.2849 13.2849 13.3304 13.3304 13.4239 13.4239 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 0.9999 0.9999 0.9879 0.9879 0.0998 0.0998 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3485 PWs) bands (ev): 0.9641 0.9641 3.6636 3.6636 8.0022 8.0022 8.1987 8.1987 8.3310 8.3310 8.3711 8.3711 8.6337 8.6337 8.6620 8.6620 8.8160 8.8160 9.6063 9.6063 9.6262 9.6262 9.8313 9.8313 9.8370 9.8370 10.0431 10.0431 10.2377 10.2377 11.0038 11.0038 11.0089 11.0089 11.0121 11.0121 11.1452 11.1452 11.1735 11.1735 11.2107 11.2107 12.0450 12.0450 12.0610 12.0610 12.0708 12.0708 12.0755 12.0755 12.2924 12.2924 12.3891 12.3891 12.3964 12.3964 12.4569 12.4569 12.4861 12.4861 13.0106 13.0106 13.1285 13.1285 13.2987 13.2987 13.4131 13.4131 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 0.9477 0.9477 0.9135 0.9135 0.1104 0.1104 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4081 ( 3467 PWs) bands (ev): 1.5527 1.5527 3.1936 3.1936 7.3838 7.3838 7.5775 7.5775 8.5563 8.5563 8.5867 8.5867 9.0068 9.0068 9.0119 9.0119 9.3025 9.3025 9.6936 9.6936 9.7280 9.7280 9.8273 9.8273 9.8505 9.8505 10.0819 10.0819 10.2707 10.2707 10.7835 10.7835 10.7840 10.7840 11.1257 11.1257 11.1378 11.1378 11.4204 11.4204 11.4894 11.4894 11.9479 11.9479 11.9559 11.9559 11.9733 11.9733 11.9979 11.9979 12.0127 12.0127 12.3419 12.3419 12.3648 12.3648 12.5198 12.5198 12.5402 12.5402 12.6349 12.6349 12.8782 12.8782 13.3101 13.3102 13.3466 13.3466 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 0.9983 0.9983 0.9908 0.9908 0.0012 0.0012 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6122 ( 3462 PWs) bands (ev): 2.3897 2.3897 2.3897 2.3897 7.2223 7.2223 7.2223 7.2223 8.8871 8.8871 8.8871 8.8871 8.8972 8.8972 8.8972 8.8972 9.9350 9.9350 9.9350 9.9350 9.9755 9.9755 9.9755 9.9755 10.0089 10.0089 10.0089 10.0089 10.4808 10.4808 10.4808 10.4808 10.7168 10.7168 10.7168 10.7168 10.7320 10.7320 10.7320 10.7320 11.9095 11.9095 11.9095 11.9095 11.9225 11.9225 11.9225 11.9225 12.0425 12.0425 12.0425 12.0425 12.5403 12.5403 12.5403 12.5403 12.5429 12.5429 12.5429 12.5429 12.6061 12.6061 12.6061 12.6061 13.3320 13.3320 13.3320 13.3320 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 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3492 PWs) bands (ev): 0.9405 0.9405 3.6813 3.6813 7.3579 7.3579 7.6207 7.6207 8.2520 8.2520 8.4454 8.4454 8.9814 8.9814 9.0416 9.0416 9.3600 9.3600 9.5169 9.5169 9.5667 9.5667 9.6245 9.6245 9.9691 9.9691 10.0528 10.0528 10.3347 10.3347 10.5244 10.5244 10.9837 10.9837 11.0606 11.0606 11.1291 11.1291 11.1416 11.1416 11.2219 11.2219 11.9319 11.9319 12.1031 12.1031 12.1813 12.1813 12.2356 12.2356 12.2558 12.2558 12.3910 12.3910 12.4614 12.4614 12.5100 12.5100 12.7401 12.7401 12.8374 12.8374 13.1579 13.1579 13.2549 13.2549 13.3013 13.3013 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 0.9402 0.9402 0.0817 0.0817 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2041 ( 3493 PWs) bands (ev): 1.1444 1.1444 3.6026 3.6026 7.3297 7.3297 7.7767 7.7767 7.9986 7.9986 8.4302 8.4302 8.8873 8.8873 9.1506 9.1506 9.1633 9.1633 9.3935 9.3935 9.5742 9.5742 9.7569 9.7569 9.9943 9.9943 10.1548 10.1548 10.3057 10.3057 10.9159 10.9159 10.9702 10.9702 11.0061 11.0061 11.1280 11.1280 11.1655 11.1655 11.2303 11.2303 11.9204 11.9204 12.0246 12.0246 12.0662 12.0662 12.1314 12.1314 12.2560 12.2560 12.3954 12.3954 12.4376 12.4376 12.4896 12.4896 12.5334 12.5334 12.9018 12.9018 13.0907 13.0907 13.1679 13.1679 13.2681 13.2681 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 0.9195 0.9195 0.3389 0.3389 0.0111 0.0111 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4081 ( 3482 PWs) bands (ev): 1.7184 1.7184 3.2443 3.2443 7.0762 7.0762 7.4790 7.4790 8.1967 8.1967 8.3494 8.3494 9.0312 9.0312 9.2630 9.2630 9.3113 9.3113 9.4667 9.4667 9.5391 9.5391 9.9631 9.9631 10.1458 10.1458 10.1988 10.1988 10.2623 10.2623 10.7286 10.7286 10.7480 10.7480 10.9834 10.9834 11.0269 11.0269 11.2202 11.2202 11.5094 11.5094 11.9036 11.9036 11.9475 11.9475 12.0358 12.0358 12.1269 12.1269 12.2268 12.2268 12.3450 12.3450 12.3744 12.3744 12.5052 12.5052 12.5229 12.5229 12.6467 12.6467 12.9483 12.9483 13.1447 13.1447 13.3439 13.3439 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 0.9978 0.9978 0.9816 0.9816 0.0035 0.0035 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6122 ( 3462 PWs) bands (ev): 2.5203 2.5203 2.5203 2.5203 7.0644 7.0644 7.0644 7.0644 8.6642 8.6642 8.6642 8.6642 8.7516 8.7516 8.7516 8.7516 9.7735 9.7735 9.7735 9.7735 10.0425 10.0425 10.0425 10.0425 10.0847 10.0847 10.0847 10.0847 10.4338 10.4338 10.4338 10.4338 10.6600 10.6600 10.6600 10.6600 10.7910 10.7910 10.7910 10.7910 11.9166 11.9166 11.9166 11.9166 11.9602 11.9602 11.9602 11.9602 12.2070 12.2070 12.2070 12.2070 12.4751 12.4751 12.4751 12.4751 12.4905 12.4905 12.4905 12.4905 12.7914 12.7914 12.7914 12.7914 13.1706 13.1706 13.1706 13.1706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0316 0.0316 0.0316 0.0316 0.0104 0.0104 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3472 PWs) bands (ev): 1.4514 1.4514 3.2451 3.2451 6.6037 6.6037 7.1066 7.1066 8.3358 8.3358 8.4403 8.4403 9.1029 9.1029 9.1294 9.1294 9.1564 9.1564 9.6284 9.6284 9.7609 9.7609 9.9973 9.9973 10.0864 10.0864 10.0922 10.0922 10.2543 10.2543 10.9209 10.9209 10.9632 10.9632 11.0577 11.0577 11.1134 11.1134 11.1996 11.1996 11.4716 11.4716 11.6735 11.6735 11.8760 11.8760 12.1196 12.1196 12.1860 12.1860 12.2356 12.2356 12.2467 12.2467 12.2715 12.2715 12.4654 12.4654 12.4987 12.4987 12.7065 12.7065 13.1626 13.1626 13.2467 13.2467 13.6446 13.6446 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 0.0620 0.0620 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2041 ( 3475 PWs) bands (ev): 1.6404 1.6404 3.2900 3.2900 6.5818 6.5818 7.2883 7.2883 7.8629 7.8629 8.4843 8.4843 9.0154 9.0154 9.1475 9.1475 9.1881 9.1881 9.3497 9.3497 9.8600 9.8600 9.9302 9.9302 10.1550 10.1550 10.2614 10.2614 10.3497 10.3497 10.8286 10.8286 10.9340 10.9340 11.0755 11.0755 11.1159 11.1159 11.1499 11.1499 11.4263 11.4263 11.6765 11.6765 11.8442 11.8442 12.0225 12.0225 12.0684 12.0684 12.1625 12.1625 12.3662 12.3662 12.4087 12.4087 12.4358 12.4358 12.5035 12.5035 12.7137 12.7137 13.0212 13.0212 13.2088 13.2088 13.2560 13.2560 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 0.9898 0.9898 0.8102 0.8102 0.3684 0.3684 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4081 ( 3465 PWs) bands (ev): 2.1612 2.1612 3.2604 3.2604 6.4187 6.4187 7.1655 7.1655 7.7980 7.7980 8.3237 8.3237 8.9153 8.9153 9.1151 9.1151 9.1376 9.1376 9.3972 9.3972 9.8407 9.8407 10.0699 10.0699 10.1603 10.1603 10.4045 10.4045 10.4767 10.4767 10.6388 10.6388 10.6933 10.6933 10.9279 10.9279 10.9700 10.9700 11.0796 11.0796 11.5187 11.5187 11.7855 11.7855 11.8889 11.8889 12.0486 12.0486 12.0797 12.0797 12.1296 12.1296 12.3160 12.3160 12.3973 12.3973 12.5023 12.5023 12.5851 12.5851 12.6290 12.6290 12.7729 12.7729 12.8887 12.8887 13.3706 13.3706 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 0.9997 0.9997 0.9085 0.9085 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6122 ( 3470 PWs) bands (ev): 2.8305 2.8305 2.8305 2.8305 6.5459 6.5459 6.5459 6.5459 8.5065 8.5065 8.5065 8.5065 8.5737 8.5737 8.5737 8.5737 9.3780 9.3780 9.3780 9.3780 10.1548 10.1548 10.1548 10.1548 10.1736 10.1736 10.1736 10.1736 10.4908 10.4908 10.4908 10.4908 10.7281 10.7281 10.7281 10.7281 10.8826 10.8826 10.8826 10.8826 11.8433 11.8433 11.8433 11.8433 11.8868 11.8868 11.8868 11.8868 12.1972 12.1972 12.1972 12.1972 12.2966 12.2966 12.2966 12.2966 12.5243 12.5243 12.5243 12.5243 12.7811 12.7811 12.7811 12.7811 13.0837 13.0837 13.0837 13.0837 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 0.9999 0.9999 0.9999 0.9999 0.0009 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3496 PWs) bands (ev): 1.9435 1.9435 2.7484 2.7484 6.3826 6.3826 6.9252 6.9252 8.2621 8.2621 8.6598 8.6598 8.8153 8.8153 9.0937 9.0937 9.2166 9.2166 9.6349 9.6349 9.8167 9.8167 10.1538 10.1538 10.1800 10.1800 10.2375 10.2375 10.3432 10.3432 10.9371 10.9371 11.0075 11.0075 11.1469 11.1469 11.2029 11.2029 11.2359 11.2359 11.4520 11.4520 11.6984 11.6984 11.7497 11.7497 11.9024 11.9024 12.0589 12.0589 12.1407 12.1407 12.1773 12.1773 12.2736 12.2736 12.3748 12.3748 12.4344 12.4344 12.4809 12.4809 13.1646 13.1646 13.2228 13.2228 13.9035 13.9035 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 0.9811 0.9811 0.3933 0.3933 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3454 PWs) bands (ev): 2.1095 2.1095 2.8700 2.8700 6.3631 6.3631 7.1142 7.1142 7.7908 7.7908 8.4177 8.4177 9.0279 9.0279 9.1274 9.1274 9.1819 9.1819 9.3716 9.3716 9.9253 9.9253 10.1665 10.1665 10.1722 10.1722 10.3474 10.3474 10.3592 10.3592 10.7795 10.7795 10.9395 10.9395 11.0714 11.0714 11.2137 11.2137 11.3698 11.3698 11.4574 11.4574 11.5727 11.5727 11.5957 11.5957 11.8245 11.8245 12.0480 12.0480 12.1301 12.1301 12.3326 12.3326 12.3619 12.3619 12.3948 12.3948 12.4356 12.4356 12.5130 12.5130 12.9961 12.9961 13.2729 13.2729 13.5989 13.5989 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 0.9991 0.9991 0.9925 0.9925 0.9225 0.9225 0.3729 0.3729 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4081 ( 3494 PWs) bands (ev): 2.5500 2.5500 3.1011 3.1011 6.1659 6.1659 6.9112 6.9112 7.6485 7.6485 8.3237 8.3237 9.0185 9.0185 9.0240 9.0240 9.1163 9.1163 9.1935 9.1935 10.1072 10.1072 10.1126 10.1126 10.1742 10.1742 10.3279 10.3279 10.4813 10.4813 10.6010 10.6010 10.8579 10.8579 10.8908 10.8908 11.0584 11.0584 11.0727 11.0727 11.5566 11.5566 11.7090 11.7090 11.7590 11.7590 11.9092 11.9092 12.0191 12.0191 12.0395 12.0395 12.2892 12.2892 12.3919 12.3919 12.4891 12.4891 12.5996 12.5996 12.6183 12.6183 12.6501 12.6501 12.9073 12.9073 13.3806 13.3806 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 0.9365 0.9365 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6122 ( 3456 PWs) bands (ev): 3.0239 3.0239 3.0239 3.0239 6.2088 6.2088 6.2088 6.2088 8.4003 8.4003 8.4003 8.4003 8.6909 8.6909 8.6909 8.6909 9.1263 9.1263 9.1263 9.1263 10.1923 10.1923 10.1923 10.1923 10.2137 10.2137 10.2137 10.2137 10.5224 10.5224 10.5224 10.5224 10.8352 10.8352 10.8352 10.8352 10.8939 10.8939 10.8939 10.8939 11.8203 11.8203 11.8203 11.8203 11.8754 11.8754 11.8754 11.8754 12.0262 12.0262 12.0262 12.0262 12.1761 12.1761 12.1761 12.1761 12.5603 12.5603 12.5603 12.5603 12.7657 12.7657 12.7657 12.7657 13.0838 13.0838 13.0838 13.0838 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3483 PWs) bands (ev): 1.2912 1.2912 3.4140 3.4140 6.5663 6.5663 7.3375 7.3375 8.3770 8.3770 8.6041 8.6041 8.8781 8.8781 9.1724 9.1724 9.2195 9.2195 9.5770 9.5770 9.7986 9.7986 9.9034 9.9034 9.9589 9.9589 10.0689 10.0689 10.2701 10.2701 10.8296 10.8296 10.9776 10.9776 11.0608 11.0608 11.1121 11.1121 11.1859 11.1859 11.3723 11.3723 11.7037 11.7037 11.9230 11.9230 12.1202 12.1202 12.2156 12.2156 12.3030 12.3030 12.3773 12.3773 12.3895 12.3895 12.4054 12.4054 12.4948 12.4948 13.0057 13.0057 13.0515 13.0515 13.2576 13.2576 13.3776 13.3776 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 0.9999 0.9999 0.9772 0.9772 0.9462 0.9462 0.8453 0.8453 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2041 ( 3495 PWs) bands (ev): 1.4856 1.4856 3.4203 3.4203 6.7517 6.7517 7.1312 7.1312 8.2267 8.2267 8.4726 8.4726 8.9742 8.9742 9.1509 9.1509 9.2166 9.2166 9.2663 9.2663 9.7383 9.7383 9.9949 9.9949 10.0482 10.0482 10.2269 10.2269 10.3601 10.3601 10.8560 10.8560 10.9768 10.9768 11.0315 11.0315 11.0887 11.0887 11.1244 11.1244 11.3503 11.3503 11.6983 11.6983 11.8967 11.8967 12.1019 12.1019 12.1168 12.1168 12.2189 12.2189 12.3647 12.3647 12.4205 12.4205 12.4604 12.4604 12.5280 12.5280 12.9251 12.9251 13.0321 13.0321 13.1188 13.1188 13.1416 13.1416 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 0.9909 0.9909 0.6418 0.6418 0.0873 0.0873 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4081 ( 3466 PWs) bands (ev): 2.0257 2.0257 3.2809 3.2809 6.7195 6.7195 7.0833 7.0833 7.7212 7.7212 8.5444 8.5444 8.9419 8.9419 9.0291 9.0291 9.2607 9.2607 9.4205 9.4205 9.7542 9.7542 10.1154 10.1154 10.1393 10.1393 10.3153 10.3153 10.4241 10.4241 10.6605 10.6605 10.7448 10.7448 10.8614 10.8614 11.0271 11.0271 11.0649 11.0649 11.4392 11.4392 11.8903 11.8903 11.9228 11.9228 12.0830 12.0830 12.1219 12.1219 12.1651 12.1651 12.3599 12.3599 12.3863 12.3863 12.4805 12.4805 12.5685 12.5685 12.6653 12.6653 12.8044 12.8044 13.0754 13.0754 13.2379 13.2379 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 0.9936 0.9936 0.9568 0.9568 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6122 ( 3476 PWs) bands (ev): 2.7439 2.7439 2.7440 2.7440 6.7419 6.7419 6.7460 6.7460 8.2422 8.2422 8.2557 8.2557 8.7499 8.7499 8.7527 8.7527 9.6515 9.6515 9.6715 9.6715 9.9852 9.9852 10.0091 10.0091 10.1709 10.1709 10.1809 10.1809 10.4521 10.4521 10.4537 10.4537 10.7092 10.7092 10.7209 10.7209 10.8724 10.8724 10.8805 10.8805 11.7130 11.7130 11.7344 11.7344 12.0452 12.0452 12.0928 12.0928 12.2488 12.2488 12.2633 12.2633 12.3671 12.3671 12.3764 12.3764 12.4465 12.4465 12.4529 12.4529 12.8185 12.8185 12.8473 12.8473 13.1030 13.1030 13.1123 13.1123 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 0.9891 0.9891 0.9788 0.9788 0.2104 0.2104 0.1421 0.1421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3466 PWs) bands (ev): 1.8825 1.8825 2.8788 2.8788 5.9066 5.9066 7.4226 7.4226 8.3345 8.3345 8.5992 8.5992 8.8881 8.8881 8.9211 8.9211 9.2439 9.2439 9.5690 9.5690 9.8538 9.8538 10.1698 10.1698 10.1783 10.1783 10.2919 10.2919 10.3662 10.3662 10.9591 10.9591 11.0164 11.0164 11.0414 11.0414 11.0840 11.0840 11.2525 11.2525 11.4268 11.4268 11.6257 11.6257 11.7165 11.7165 12.0214 12.0214 12.0651 12.0651 12.2127 12.2127 12.2653 12.2653 12.3355 12.3355 12.3821 12.3821 12.4699 12.4699 12.5540 12.5540 12.9861 12.9861 13.2177 13.2177 14.0566 14.0566 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 0.9989 0.9989 0.9680 0.9680 0.0453 0.0453 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2041 ( 3462 PWs) bands (ev): 2.0538 2.0538 2.9805 2.9805 6.0971 6.0971 7.2098 7.2098 7.8947 7.8947 8.6214 8.6214 8.8535 8.8535 9.0852 9.0852 9.2164 9.2164 9.3385 9.3385 9.9205 9.9205 10.1790 10.1790 10.2075 10.2075 10.3817 10.3817 10.4247 10.4247 10.7678 10.7678 10.9339 10.9339 11.0325 11.0325 11.1005 11.1005 11.3479 11.3479 11.4174 11.4174 11.4540 11.4540 11.6595 11.6595 11.9519 11.9519 12.0909 12.0909 12.1527 12.1527 12.3717 12.3717 12.4069 12.4069 12.4568 12.4568 12.4804 12.4804 12.5703 12.5703 12.9861 12.9861 13.0650 13.0650 13.6170 13.6170 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 0.9848 0.9848 0.8301 0.8301 0.1106 0.1106 0.0216 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.4081 ( 3472 PWs) bands (ev): 2.5104 2.5104 3.1554 3.1554 6.3459 6.3459 6.8455 6.8455 7.2195 7.2195 8.6093 8.6093 8.7960 8.7960 9.0925 9.0925 9.1402 9.1402 9.3693 9.3693 10.0174 10.0174 10.1549 10.1549 10.1938 10.1938 10.4022 10.4022 10.4687 10.4687 10.6469 10.6469 10.7053 10.7053 10.9121 10.9121 11.0556 11.0556 11.1169 11.1169 11.3716 11.3716 11.7410 11.7410 11.8594 11.8594 11.9046 11.9046 12.0207 12.0207 12.1762 12.1762 12.3169 12.3169 12.4099 12.4099 12.4953 12.4953 12.5748 12.5748 12.6308 12.6308 12.7267 12.7267 12.9609 12.9609 13.2419 13.2419 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 0.9997 0.9997 0.7966 0.7966 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.6122 ( 3474 PWs) bands (ev): 3.0165 3.0165 3.0169 3.0169 6.3446 6.3446 6.3508 6.3508 7.8297 7.8297 7.8508 7.8508 8.9455 8.9455 8.9467 8.9467 9.3797 9.3797 9.3944 9.3944 10.0866 10.0866 10.1021 10.1021 10.2140 10.2140 10.2236 10.2236 10.4554 10.4554 10.4660 10.4660 10.8452 10.8452 10.8603 10.8603 10.9712 10.9712 10.9740 10.9740 11.5917 11.5917 11.6136 11.6136 11.9399 11.9399 11.9663 11.9663 12.1354 12.1354 12.1504 12.1504 12.2919 12.2919 12.3174 12.3174 12.5222 12.5222 12.5276 12.5276 12.7542 12.7542 12.7704 12.7704 13.0658 13.0658 13.0662 13.0662 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 0.9997 0.9997 0.0010 0.0010 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3474 PWs) bands (ev): 2.4193 2.4193 2.4194 2.4194 5.4828 5.4828 7.9932 7.9932 8.0275 8.0275 8.6868 8.6868 8.7741 8.7741 8.7759 8.7759 9.3013 9.3013 9.4327 9.4327 10.0632 10.0632 10.0696 10.0696 10.2150 10.2150 10.6127 10.6127 10.6632 10.6632 10.7199 10.7199 10.9993 10.9993 11.0121 11.0121 11.0680 11.0680 11.1862 11.1862 11.2048 11.2048 11.6731 11.6731 11.7184 11.7184 12.1697 12.1697 12.1942 12.1942 12.1967 12.1967 12.1975 12.1975 12.2901 12.2901 12.3999 12.3999 12.4148 12.4148 12.6139 12.6139 12.6364 12.6364 13.2013 13.2013 14.3480 14.3484 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 0.8912 0.8912 0.7323 0.7323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2041 ( 3480 PWs) bands (ev): 2.5604 2.5604 2.5604 2.5604 5.7265 5.7265 7.5809 7.5809 7.6032 7.6032 8.6330 8.6330 8.8931 8.8931 8.9023 8.9023 9.2721 9.2721 9.3588 9.3588 10.0775 10.0775 10.0838 10.0838 10.3234 10.3234 10.5550 10.5550 10.5907 10.5907 10.7211 10.7211 10.9264 10.9264 10.9610 10.9610 11.0624 11.0624 11.1706 11.1706 11.2040 11.2040 11.6311 11.6311 11.6360 11.6360 11.9850 11.9850 12.1253 12.1253 12.3041 12.3041 12.3130 12.3130 12.3929 12.3929 12.3941 12.3941 12.4367 12.4367 12.7175 12.7175 12.7293 12.7293 12.9687 12.9687 14.0553 14.0565 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 0.9999 0.9999 0.9998 0.9998 0.9320 0.9320 0.9258 0.9258 0.3539 0.3539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4081 ( 3483 PWs) bands (ev): 2.9002 2.9002 2.9005 2.9005 6.4203 6.4203 6.7682 6.7682 6.7827 6.7827 8.3107 8.3107 9.1350 9.1350 9.1884 9.1884 9.1936 9.1936 9.2085 9.2085 10.1066 10.1066 10.1093 10.1093 10.3219 10.3219 10.3450 10.3450 10.6369 10.6369 10.6471 10.6471 10.6908 10.6908 10.7375 10.7375 11.0317 11.0317 11.2514 11.2514 11.3078 11.3078 11.7147 11.7147 11.8270 11.8270 11.8403 11.8403 12.0215 12.0215 12.3295 12.3295 12.3344 12.3344 12.3590 12.3590 12.4763 12.4763 12.4937 12.4937 12.6442 12.6442 12.8794 12.8794 12.8863 12.8863 13.1199 13.1199 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 0.9993 0.9993 0.9990 0.9990 0.9940 0.9940 0.0288 0.0288 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.6122 ( 3474 PWs) bands (ev): 3.1166 3.1166 3.1174 3.1174 6.3400 6.3400 6.3525 6.3525 7.4027 7.4027 7.4315 7.4315 9.0961 9.0961 9.0989 9.0989 9.4361 9.4361 9.4531 9.4531 10.0371 10.0371 10.0548 10.0548 10.2262 10.2262 10.2411 10.2411 10.4558 10.4558 10.4623 10.4623 10.7937 10.7937 10.8095 10.8095 11.2707 11.2707 11.3088 11.3088 11.3112 11.3112 11.3531 11.3531 11.9728 11.9728 11.9808 11.9808 12.0923 12.0923 12.1079 12.1079 12.4021 12.4021 12.4241 12.4241 12.4910 12.4910 12.5154 12.5154 12.6971 12.6971 12.7037 12.7037 13.0633 13.0633 13.0639 13.0639 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 0.8741 0.8741 0.5799 0.5799 0.0100 0.0100 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4285 ev ! total energy = -390.87004630 Ry Harris-Foulkes estimate = -390.87004630 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.58148216 Ry hartree contribution = 62.87917459 Ry xc contribution = -197.94317258 Ry ewald contribution = -266.38632370 Ry smearing contrib. (-TS) = -0.00120677 Ry convergence has been achieved in 11 iterations Writing output data file Fe3Ge.save init_run : 1.94s CPU 2.03s WALL ( 1 calls) electrons : 50.03s CPU 50.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.79s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.48s CPU 43.25s WALL ( 12 calls) sum_band : 6.70s CPU 6.77s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.84s CPU 0.83s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 700 calls) cegterg : 40.27s CPU 40.91s WALL ( 336 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.29s WALL ( 336 calls) addusdens : 0.21s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 22.86s CPU 23.41s WALL ( 1445 calls) s_psi : 2.86s CPU 2.85s WALL ( 1445 calls) g_psi : 0.07s CPU 0.05s WALL ( 1081 calls) cdiaghg : 12.41s CPU 12.32s WALL ( 1389 calls) cegterg:over : 1.41s CPU 1.42s WALL ( 1081 calls) cegterg:upda : 0.92s CPU 1.04s WALL ( 1081 calls) cegterg:last : 0.34s CPU 0.38s WALL ( 343 calls) cdiaghg:chol : 0.74s CPU 0.72s WALL ( 1389 calls) cdiaghg:inve : 0.54s CPU 0.49s WALL ( 1389 calls) cdiaghg:para : 0.78s CPU 0.84s WALL ( 2778 calls) Called by h_psi: h_psi:vloc : 16.96s CPU 17.40s WALL ( 1445 calls) h_psi:vnl : 5.84s CPU 5.94s WALL ( 1445 calls) add_vuspsi : 3.27s CPU 3.28s WALL ( 1445 calls) General routines calbec : 3.51s CPU 3.53s WALL ( 1781 calls) fft : 0.06s CPU 0.08s WALL ( 366 calls) ffts : 0.00s CPU 0.01s WALL ( 96 calls) fftw : 18.73s CPU 19.13s WALL ( 311156 calls) interpolate : 0.02s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 7.98s CPU 8.07s WALL ( 311618 calls) PWSCF : 54.65s CPU 56.99s WALL This run was terminated on: 18:13:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=