Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 0:55 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 14 8 2 684 298 48 Max 15 9 3 697 313 63 Sum 517 301 91 24743 10975 1993 bravais-lattice index = 14 lattice parameter (alat) = 4.8396 a.u. unit-cell volume = 252.0241 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 4.839588 celldm(2)= 1.000000 celldm(3)= 2.567357 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 2.567357 ) 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 0.389506 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2836783 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2836783 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2836783 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2836783 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2836783 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2836783 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2836783 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2836783 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2836783 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2836783 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2836783 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2836783 ) 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= 57 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.0973764), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.1947529), wk = 0.0017361 k( 4) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0962250 0.0973764), wk = 0.0208333 k( 6) = ( 0.0000000 0.0962250 -0.1947529), wk = 0.0104167 k( 7) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1924501 0.0973764), wk = 0.0208333 k( 9) = ( 0.0000000 0.1924501 -0.1947529), wk = 0.0104167 k( 10) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2886751 0.0973764), wk = 0.0208333 k( 12) = ( 0.0000000 0.2886751 -0.1947529), wk = 0.0104167 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3849002 0.0973764), wk = 0.0208333 k( 15) = ( 0.0000000 0.3849002 -0.1947529), wk = 0.0104167 k( 16) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4811252 0.0973764), wk = 0.0208333 k( 18) = ( 0.0000000 0.4811252 -0.1947529), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5773503 0.0973764), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5773503 -0.1947529), wk = 0.0052083 k( 22) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.1443376 0.0973764), wk = 0.0208333 k( 24) = ( 0.0833333 0.1443376 -0.1947529), wk = 0.0104167 k( 25) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.2405626 0.0973764), wk = 0.0416667 k( 27) = ( 0.0833333 0.2405626 -0.1947529), wk = 0.0208333 k( 28) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.3367877 0.0973764), wk = 0.0416667 k( 30) = ( 0.0833333 0.3367877 -0.1947529), wk = 0.0208333 k( 31) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.4330127 0.0973764), wk = 0.0416667 k( 33) = ( 0.0833333 0.4330127 -0.1947529), wk = 0.0208333 k( 34) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.5292377 0.0973764), wk = 0.0416667 k( 36) = ( 0.0833333 0.5292377 -0.1947529), wk = 0.0208333 k( 37) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.2886751 0.0973764), wk = 0.0208333 k( 39) = ( 0.1666667 0.2886751 -0.1947529), wk = 0.0104167 k( 40) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.3849002 0.0973764), wk = 0.0416667 k( 42) = ( 0.1666667 0.3849002 -0.1947529), wk = 0.0208333 k( 43) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.4811252 0.0973764), wk = 0.0416667 k( 45) = ( 0.1666667 0.4811252 -0.1947529), wk = 0.0208333 k( 46) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.5773503 0.0973764), wk = 0.0208333 k( 48) = ( 0.1666667 0.5773503 -0.1947529), wk = 0.0104167 k( 49) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.4330127 0.0973764), wk = 0.0208333 k( 51) = ( 0.2500000 0.4330127 -0.1947529), wk = 0.0104167 k( 52) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.5292377 0.0973764), wk = 0.0416667 k( 54) = ( 0.2500000 0.5292377 -0.1947529), wk = 0.0208333 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.5773503 0.0973764), wk = 0.0069444 k( 57) = ( 0.3333333 0.5773503 -0.1947529), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0017361 k( 4) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0104167 k( 7) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0208333 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0104167 k( 16) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0208333 k( 18) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 22) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0208333 k( 24) = ( 0.0833333 0.0833333 -0.5000000), wk = 0.0104167 k( 25) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0416667 k( 27) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0208333 k( 28) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0416667 k( 30) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0416667 k( 33) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0208333 k( 34) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0416667 k( 36) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0208333 k( 37) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0208333 k( 39) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0104167 k( 40) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 42) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0416667 k( 45) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0208333 k( 46) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0208333 k( 48) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0104167 k( 49) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0208333 k( 51) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 52) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 54) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0208333 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0034722 Dense grid: 24743 G-vectors FFT dimensions: ( 27, 27, 72) Smooth grid: 10975 G-vectors FFT dimensions: ( 24, 24, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 94, 32) NL pseudopotentials 0.04 Mb ( 47, 56) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.01 Mb ( 686) G-vector shells 0.00 Mb ( 350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 94, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Arrays for rho mixing 0.18 Mb ( 1458, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 24.00000, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 7.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 2.9 total cpu time spent up to now is 4.3 secs total energy = -128.94247698 Ry Harris-Foulkes estimate = -129.01024674 Ry estimated scf accuracy < 0.11232534 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 2.8 total cpu time spent up to now is 5.9 secs total energy = -128.96206569 Ry Harris-Foulkes estimate = -128.96216938 Ry estimated scf accuracy < 0.00205143 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-06, avg # of iterations = 3.8 total cpu time spent up to now is 8.5 secs total energy = -128.96541710 Ry Harris-Foulkes estimate = -128.96560939 Ry estimated scf accuracy < 0.00041618 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 3.2 total cpu time spent up to now is 10.3 secs total energy = -128.96549868 Ry Harris-Foulkes estimate = -128.96552412 Ry estimated scf accuracy < 0.00004566 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.9 total cpu time spent up to now is 12.1 secs total energy = -128.96551015 Ry Harris-Foulkes estimate = -128.96551076 Ry estimated scf accuracy < 0.00000123 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 3.4 total cpu time spent up to now is 14.2 secs total energy = -128.96551135 Ry Harris-Foulkes estimate = -128.96551136 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.4 total cpu time spent up to now is 16.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1383 PWs) bands (ev): -24.0890 -24.0890 -23.9487 -23.9487 -11.1914 -11.1914 -9.3175 -9.3175 -5.2852 -5.2852 -2.3030 -2.3030 -1.4097 -1.4097 -1.3830 -1.3830 -1.2910 -1.2910 -1.2641 -1.2641 5.8758 5.8758 5.9091 5.9091 6.1515 6.1515 6.1856 6.1856 13.4581 13.4581 15.0806 15.0809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0974 ( 1347 PWs) bands (ev): -24.0688 -24.0688 -23.9697 -23.9697 -10.9876 -10.9876 -9.7091 -9.7091 -4.7517 -4.7517 -2.6936 -2.6936 -1.3927 -1.3927 -1.3660 -1.3660 -1.3088 -1.3088 -1.2819 -1.2819 5.9163 5.9163 5.9497 5.9497 6.1112 6.1112 6.1452 6.1452 13.8286 13.8286 15.0533 15.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.1948 ( 1348 PWs) bands (ev): -24.0198 -24.0198 -24.0198 -24.0198 -10.4285 -10.4285 -10.4285 -10.4285 -3.6646 -3.6646 -3.6646 -3.6646 -1.3512 -1.3512 -1.3512 -1.3512 -1.3244 -1.3244 -1.3244 -1.3244 6.0139 6.0139 6.0139 6.0139 6.0476 6.0476 6.0476 6.0476 14.5294 14.5294 14.5294 14.5294 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 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 0.0962-0.0000 ( 1393 PWs) bands (ev): -24.0390 -24.0390 -23.9029 -23.9029 -11.0986 -11.0986 -9.2675 -9.2675 -5.2473 -5.2473 -2.3800 -2.3800 -1.5868 -1.5868 -1.4782 -1.4782 -1.4548 -1.4548 -1.3217 -1.3217 5.6685 5.6685 5.8320 5.8320 5.9584 5.9584 6.1488 6.1488 13.5856 13.5856 15.4617 15.4620 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 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 0.0962 0.0974 ( 1372 PWs) bands (ev): -24.0195 -24.0195 -23.9233 -23.9233 -10.8987 -10.8987 -9.6482 -9.6482 -4.7295 -4.7295 -2.7413 -2.7413 -1.5849 -1.5849 -1.5000 -1.5000 -1.4370 -1.4370 -1.3420 -1.3420 5.7151 5.7151 5.8775 5.8775 5.9228 5.9228 6.1028 6.1028 13.9483 13.9483 15.3310 15.3310 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 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 0.0962-0.1948 ( 1366 PWs) bands (ev): -23.9718 -23.9718 -23.9718 -23.9718 -10.3509 -10.3509 -10.3509 -10.3509 -3.6737 -3.6737 -3.6737 -3.6737 -1.5491 -1.5491 -1.5491 -1.5491 -1.3902 -1.3902 -1.3902 -1.3902 5.8227 5.8227 5.8227 5.8227 5.9914 5.9914 5.9914 5.9914 14.7051 14.7051 14.7051 14.7051 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 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 0.1925-0.0000 ( 1381 PWs) bands (ev): -23.8995 -23.8995 -23.7758 -23.7758 -10.8318 -10.8318 -9.1317 -9.1317 -5.1552 -5.1552 -2.7490 -2.7490 -2.0450 -2.0450 -1.8382 -1.8382 -1.6179 -1.6179 -1.4475 -1.4475 5.0585 5.0585 5.4187 5.4187 5.6768 5.6768 6.0817 6.0817 13.9355 13.9355 16.3925 16.3925 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 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 0.1925 0.0974 ( 1384 PWs) bands (ev): -23.8818 -23.8818 -23.7943 -23.7943 -10.6441 -10.6441 -9.4795 -9.4795 -4.6867 -4.6867 -2.9754 -2.9754 -2.0705 -2.0705 -1.9425 -1.9425 -1.5938 -1.5938 -1.4734 -1.4734 5.1266 5.1266 5.3847 5.3847 5.7360 5.7360 6.0224 6.0224 14.2564 14.2564 15.9212 15.9212 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 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 0.1925-0.1948 ( 1372 PWs) bands (ev): -23.8384 -23.8384 -23.8384 -23.8384 -10.1312 -10.1312 -10.1312 -10.1312 -3.7386 -3.7386 -3.7386 -3.7386 -2.0528 -2.0528 -2.0528 -2.0528 -1.5345 -1.5345 -1.5345 -1.5345 5.2721 5.2721 5.2721 5.2721 5.8794 5.8794 5.8794 5.8794 15.0475 15.0475 15.0475 15.0475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1371 PWs) bands (ev): -23.7014 -23.7014 -23.5974 -23.5974 -10.4281 -10.4281 -8.9527 -8.9527 -5.0786 -5.0786 -3.4682 -3.4682 -2.6140 -2.6140 -2.0054 -2.0054 -1.8259 -1.8259 -1.6187 -1.6187 4.2290 4.2290 4.7257 4.7257 5.4809 5.4809 5.9804 5.9804 14.4387 14.4387 17.2002 17.2008 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0974 ( 1380 PWs) bands (ev): -23.6865 -23.6865 -23.6130 -23.6130 -10.2618 -10.2618 -9.2460 -9.2460 -4.7001 -4.7001 -3.5501 -3.5501 -2.6268 -2.6268 -2.2166 -2.2166 -1.7969 -1.7969 -1.6504 -1.6504 4.3314 4.3314 4.6870 4.6870 5.5543 5.5543 5.9074 5.9074 14.6778 14.6778 16.3152 16.3152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1948 ( 1382 PWs) bands (ev): -23.6500 -23.6500 -23.6500 -23.6500 -9.8102 -9.8102 -9.8102 -9.8102 -3.9800 -3.9800 -3.9800 -3.9800 -2.5371 -2.5371 -2.5371 -2.5371 -1.7250 -1.7250 -1.7250 -1.7250 4.5403 4.5403 4.5403 4.5403 5.7311 5.7311 5.7311 5.7311 15.3609 15.3609 15.3609 15.3609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1369 PWs) bands (ev): -23.4928 -23.4928 -23.4141 -23.4141 -9.9558 -9.9558 -8.7984 -8.7984 -5.1103 -5.1103 -4.2311 -4.2311 -2.9933 -2.9933 -2.1055 -2.1055 -2.0240 -2.0240 -1.7875 -1.7875 3.4080 3.4080 4.0537 4.0537 5.2978 5.2978 5.8741 5.8741 15.0179 15.0179 17.0943 17.0944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0974 ( 1374 PWs) bands (ev): -23.4814 -23.4814 -23.4258 -23.4258 -9.8213 -9.8213 -9.0192 -9.0192 -4.8581 -4.8581 -4.2462 -4.2462 -2.9816 -2.9816 -2.3357 -2.3357 -1.9911 -1.9911 -1.8240 -1.8240 3.5475 3.5475 4.0091 4.0091 5.3826 5.3826 5.7899 5.7899 15.1470 15.1470 16.4454 16.4454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1948 ( 1378 PWs) bands (ev): -23.4538 -23.4538 -23.4538 -23.4538 -9.4597 -9.4597 -9.4597 -9.4597 -4.4316 -4.4316 -4.4316 -4.4316 -2.7728 -2.7728 -2.7728 -2.7728 -1.9092 -1.9092 -1.9092 -1.9092 3.8248 3.8248 3.8248 3.8248 5.5864 5.5864 5.5864 5.5864 15.6268 15.6268 15.6268 15.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0000 ( 1375 PWs) bands (ev): -23.3308 -23.3308 -23.2784 -23.2784 -9.5250 -9.5250 -8.7375 -8.7375 -5.2213 -5.2213 -4.8064 -4.8064 -3.1038 -3.1038 -2.1904 -2.1904 -2.1639 -2.1639 -1.9091 -1.9091 2.8089 2.8089 3.5648 3.5648 5.1696 5.1696 5.7948 5.7948 15.5677 15.5677 16.8951 16.8951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0974 ( 1378 PWs) bands (ev): -23.3231 -23.3231 -23.2862 -23.2862 -9.4309 -9.4309 -8.8816 -8.8816 -5.0803 -5.0803 -4.7780 -4.7780 -3.0861 -3.0861 -2.4115 -2.4115 -2.1285 -2.1285 -1.9485 -1.9485 2.9781 2.9781 3.5174 3.5174 5.2615 5.2615 5.7033 5.7033 15.5724 15.5724 16.4385 16.4385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.1948 ( 1378 PWs) bands (ev): -23.3047 -23.3047 -23.3047 -23.3047 -9.1799 -9.1799 -9.1799 -9.1799 -4.8460 -4.8460 -4.8460 -4.8460 -2.8491 -2.8491 -2.8491 -2.8491 -2.0405 -2.0405 -2.0405 -2.0405 3.3074 3.3074 3.3074 3.3074 5.4827 5.4827 5.4827 5.4827 15.8239 15.8239 15.8239 15.8239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1372 PWs) bands (ev): -23.2679 -23.2679 -23.2297 -23.2297 -9.3239 -9.3239 -8.7508 -8.7508 -5.2624 -5.2624 -5.0392 -5.0392 -3.1048 -3.1048 -2.2293 -2.2293 -2.2141 -2.2141 -1.9532 -1.9532 2.5894 2.5894 3.3852 3.3852 5.1236 5.1236 5.7655 5.7655 15.8499 15.8499 16.7441 16.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0974 ( 1376 PWs) bands (ev): -23.2624 -23.2624 -23.2354 -23.2354 -9.2552 -9.2552 -8.8543 -8.8543 -5.1742 -5.1742 -4.9811 -4.9811 -3.0936 -3.0936 -2.4436 -2.4436 -2.1779 -2.1779 -1.9936 -1.9936 2.7702 2.7702 3.3375 3.3375 5.2181 5.2181 5.6719 5.6719 15.7757 15.7757 16.3933 16.3933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.1948 ( 1376 PWs) bands (ev): -23.2489 -23.2489 -23.2489 -23.2489 -9.0715 -9.0715 -9.0715 -9.0715 -5.0066 -5.0066 -5.0066 -5.0066 -2.8674 -2.8674 -2.8674 -2.8674 -2.0879 -2.0879 -2.0879 -2.0879 3.1189 3.1189 3.1189 3.1189 5.4452 5.4452 5.4452 5.4452 15.8998 15.8998 15.8998 15.8998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 1383 PWs) bands (ev): -23.9442 -23.9442 -23.8164 -23.8164 -10.9187 -10.9187 -9.1745 -9.1745 -5.1817 -5.1817 -2.6016 -2.6016 -1.8485 -1.8485 -1.8063 -1.8063 -1.5558 -1.5558 -1.4331 -1.4331 5.3132 5.3132 5.4692 5.4692 5.8120 5.8120 6.0699 6.0699 13.8238 13.8238 16.1610 16.1622 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 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 = 0.0833 0.1443 0.0974 ( 1375 PWs) bands (ev): -23.9259 -23.9259 -23.8355 -23.8355 -10.7269 -10.7269 -9.5333 -9.5333 -4.6963 -4.6963 -2.8785 -2.8785 -1.8695 -1.8695 -1.8614 -1.8614 -1.5452 -1.5452 -1.4575 -1.4575 5.3629 5.3629 5.4868 5.4868 5.8248 5.8248 6.0171 6.0171 14.1604 14.1604 15.7673 15.7673 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 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 = 0.0833 0.1443-0.1948 ( 1372 PWs) bands (ev): -23.8811 -23.8811 -23.8811 -23.8811 -10.2022 -10.2022 -10.2022 -10.2022 -3.7091 -3.7091 -3.7091 -3.7091 -1.8895 -1.8895 -1.8893 -1.8893 -1.5075 -1.5075 -1.5073 -1.5073 5.4577 5.4577 5.4582 5.4582 5.9007 5.9007 5.9012 5.9012 14.9565 14.9565 14.9566 14.9566 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 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 = 0.0833 0.2406-0.0000 ( 1375 PWs) bands (ev): -23.7752 -23.7752 -23.6634 -23.6634 -10.5828 -10.5828 -9.0164 -9.0164 -5.0928 -5.0928 -3.1517 -3.1517 -2.3733 -2.3733 -1.9828 -1.9828 -1.7841 -1.7841 -1.6158 -1.6158 4.6404 4.6404 4.8946 4.8946 5.5840 5.5840 5.9471 5.9471 14.2484 14.2484 17.2151 17.2162 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 0.0578 0.0578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0974 ( 1376 PWs) bands (ev): -23.7591 -23.7591 -23.6801 -23.6801 -10.4077 -10.4077 -9.3314 -9.3314 -4.6759 -4.6759 -3.2837 -3.2837 -2.3844 -2.3844 -2.1497 -2.1497 -1.7691 -1.7691 -1.6513 -1.6513 4.7137 4.7137 4.9018 4.9018 5.6216 5.6216 5.8821 5.8821 14.5216 14.5216 16.2267 16.2267 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 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1948 ( 1372 PWs) bands (ev): -23.7199 -23.7199 -23.7199 -23.7199 -9.9310 -9.9310 -9.9310 -9.9310 -3.8529 -3.8529 -3.8528 -3.8528 -2.3511 -2.3511 -2.3507 -2.3507 -1.7181 -1.7181 -1.7178 -1.7178 4.8474 4.8474 4.8480 4.8480 5.7374 5.7374 5.7381 5.7381 15.2609 15.2609 15.2611 15.2611 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 0.6633 0.6633 0.6528 0.6528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0000 ( 1374 PWs) bands (ev): -23.5711 -23.5711 -23.4819 -23.4819 -10.1421 -10.1421 -8.8484 -8.8484 -5.0599 -5.0599 -3.8658 -3.8658 -2.8287 -2.8287 -2.0983 -2.0983 -2.0475 -2.0475 -1.8084 -1.8084 3.8235 3.8235 4.2983 4.2983 5.3190 5.3190 5.8155 5.8155 14.7883 14.7883 17.1530 17.1531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0974 ( 1373 PWs) bands (ev): -23.5582 -23.5582 -23.4952 -23.4952 -9.9936 -9.9936 -9.0995 -9.0995 -4.7509 -4.7509 -3.9109 -3.9109 -2.8238 -2.8238 -2.3003 -2.3003 -2.0250 -2.0250 -1.8594 -1.8594 3.9378 3.9378 4.2805 4.2805 5.3842 5.3842 5.7363 5.7363 14.9664 14.9664 16.4310 16.4310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1948 ( 1372 PWs) bands (ev): -23.5269 -23.5269 -23.5269 -23.5269 -9.5929 -9.5929 -9.5929 -9.5929 -4.1952 -4.1952 -4.1950 -4.1950 -2.6746 -2.6746 -2.6743 -2.6743 -1.9508 -1.9508 -1.9506 -1.9506 4.1562 4.1562 4.1569 4.1569 5.5527 5.5527 5.5535 5.5535 15.5385 15.5385 15.5388 15.5388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 1367 PWs) bands (ev): -23.3843 -23.3843 -23.3216 -23.3216 -9.6821 -9.6821 -8.7423 -8.7423 -5.1246 -5.1246 -4.5052 -4.5052 -3.0556 -3.0556 -2.2696 -2.2696 -2.1886 -2.1886 -1.9695 -1.9695 3.1169 3.1169 3.7816 3.7816 5.1034 5.1034 5.7009 5.7009 15.3581 15.3581 16.9952 16.9952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0974 ( 1373 PWs) bands (ev): -23.3752 -23.3752 -23.3309 -23.3309 -9.5708 -9.5708 -8.9168 -8.9168 -4.9351 -4.9351 -4.5007 -4.5007 -3.0370 -3.0370 -2.3944 -2.3944 -2.2330 -2.2330 -2.0298 -2.0298 3.2687 3.2687 3.7451 3.7451 5.1891 5.1891 5.6107 5.6107 15.4207 15.4207 16.4712 16.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1948 ( 1372 PWs) bands (ev): -23.3531 -23.3531 -23.3531 -23.3531 -9.2732 -9.2732 -9.2732 -9.2732 -4.6208 -4.6208 -4.6206 -4.6206 -2.8148 -2.8148 -2.8145 -2.8145 -2.1392 -2.1392 -2.1391 -2.1391 3.5631 3.5631 3.5638 3.5638 5.3971 5.3971 5.3980 5.3980 15.7709 15.7709 15.7713 15.7713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.0000 ( 1370 PWs) bands (ev): -23.2697 -23.2697 -23.2298 -23.2298 -9.3408 -9.3408 -8.7378 -8.7378 -5.1849 -5.1849 -4.9067 -4.9067 -3.1047 -3.1047 -2.3920 -2.3920 -2.2353 -2.2353 -2.0742 -2.0742 2.7077 2.7077 3.4796 3.4796 4.9845 4.9845 5.6345 5.6345 15.8132 15.8132 16.7835 16.7835 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0974 ( 1380 PWs) bands (ev): -23.2639 -23.2639 -23.2357 -23.2357 -9.2682 -9.2682 -8.8464 -8.8464 -5.0812 -5.0812 -4.8601 -4.8601 -3.0911 -3.0911 -2.4541 -2.4541 -2.3406 -2.3406 -2.1274 -2.1274 2.8825 2.8825 3.4343 3.4343 5.0806 5.0806 5.5383 5.5383 15.7624 15.7624 16.4202 16.4202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.1948 ( 1376 PWs) bands (ev): -23.2498 -23.2498 -23.2498 -23.2498 -9.0746 -9.0746 -9.0746 -9.0746 -4.8972 -4.8972 -4.8970 -4.8970 -2.8670 -2.8670 -2.8668 -2.8668 -2.2410 -2.2410 -2.2409 -2.2409 3.2214 3.2214 3.2221 3.2221 5.3092 5.3092 5.3101 5.3101 15.9120 15.9120 15.9125 15.9125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 1379 PWs) bands (ev): -23.5995 -23.5995 -23.5067 -23.5067 -10.2079 -10.2079 -8.8681 -8.8681 -5.0375 -5.0375 -3.6693 -3.6693 -2.7029 -2.7029 -2.1681 -2.1681 -2.0858 -2.0858 -1.8677 -1.8677 4.1870 4.1870 4.2311 4.2311 5.3527 5.3527 5.6997 5.6997 14.7076 14.7076 17.1723 17.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0974 ( 1370 PWs) bands (ev): -23.5861 -23.5861 -23.5205 -23.5205 -10.0548 -10.0548 -9.1296 -9.1296 -4.7056 -4.7056 -3.7375 -3.7375 -2.6861 -2.6861 -2.3094 -2.3094 -2.0871 -2.0871 -1.9585 -1.9585 4.2565 4.2565 4.2837 4.2837 5.3830 5.3830 5.6249 5.6249 14.9040 14.9040 16.4301 16.4301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1948 ( 1378 PWs) bands (ev): -23.5535 -23.5535 -23.5535 -23.5535 -9.6409 -9.6409 -9.6409 -9.6409 -4.0872 -4.0872 -4.0869 -4.0869 -2.5824 -2.5824 -2.5818 -2.5818 -2.0547 -2.0547 -2.0542 -2.0542 4.3330 4.3330 4.3342 4.3342 5.4775 5.4775 5.4789 5.4789 15.5106 15.5106 15.5109 15.5109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0000 ( 1370 PWs) bands (ev): -23.4155 -23.4155 -23.3469 -23.3469 -9.7717 -9.7717 -8.7472 -8.7472 -5.0206 -5.0206 -4.1716 -4.1716 -2.9478 -2.9478 -2.4832 -2.4832 -2.3578 -2.3578 -2.0386 -2.0386 3.5198 3.5198 3.8767 3.8767 5.0057 5.0057 5.4685 5.4685 15.2400 15.2400 17.0530 17.0531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0974 ( 1369 PWs) bands (ev): -23.4056 -23.4056 -23.3570 -23.3570 -9.6510 -9.6510 -8.9390 -8.9390 -4.7902 -4.7902 -4.1967 -4.1967 -2.9083 -2.9083 -2.4853 -2.4853 -2.4406 -2.4406 -2.2014 -2.2014 3.6385 3.6385 3.8991 3.8991 5.0565 5.0565 5.3786 5.3786 15.3388 15.3388 16.5002 16.5002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1948 ( 1368 PWs) bands (ev): -23.3815 -23.3815 -23.3815 -23.3815 -9.3279 -9.3279 -9.3278 -9.3278 -4.3874 -4.3874 -4.3870 -4.3870 -2.7288 -2.7288 -2.7277 -2.7277 -2.3994 -2.3994 -2.3987 -2.3987 3.8399 3.8399 3.8414 3.8414 5.1950 5.1950 5.1968 5.1968 15.7505 15.7505 15.7510 15.7510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 1366 PWs) bands (ev): -23.2731 -23.2731 -23.2300 -23.2300 -9.3723 -9.3723 -8.7139 -8.7139 -5.0083 -5.0083 -4.5709 -4.5709 -3.1117 -3.1117 -2.7910 -2.7910 -2.4239 -2.4239 -2.1779 -2.1779 3.0209 3.0209 3.6634 3.6634 4.6961 4.6961 5.3117 5.3117 15.7477 15.7477 16.8541 16.8541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0974 ( 1363 PWs) bands (ev): -23.2668 -23.2668 -23.2363 -23.2363 -9.2926 -9.2926 -8.8322 -8.8322 -4.8689 -4.8689 -4.5523 -4.5523 -3.0829 -3.0829 -2.7606 -2.7606 -2.5213 -2.5213 -2.3456 -2.3456 3.1781 3.1781 3.6445 3.6445 4.7811 4.7811 5.2100 5.2100 15.7381 15.7381 16.4701 16.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.1948 ( 1362 PWs) bands (ev): -23.2516 -23.2516 -23.2516 -23.2516 -9.0809 -9.0809 -9.0808 -9.0808 -4.6313 -4.6313 -4.6309 -4.6309 -2.8868 -2.8868 -2.8860 -2.8860 -2.5723 -2.5723 -2.5717 -2.5717 3.4785 3.4785 3.4802 3.4802 4.9863 4.9863 4.9884 4.9884 15.9348 15.9348 15.9356 15.9356 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.0000 ( 1374 PWs) bands (ev): -23.2176 -23.2176 -23.1889 -23.1889 -9.1790 -9.1790 -8.7429 -8.7429 -4.9682 -4.9682 -4.7607 -4.7607 -3.1732 -3.1732 -2.9116 -2.9116 -2.3774 -2.3774 -2.2772 -2.2772 2.8363 2.8363 3.5937 3.5937 4.5723 4.5723 5.2559 5.2559 16.0173 16.0173 16.7004 16.7004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0974 ( 1369 PWs) bands (ev): -23.2134 -23.2134 -23.1931 -23.1931 -9.1266 -9.1266 -8.8207 -8.8207 -4.8832 -4.8832 -4.7041 -4.7041 -3.1582 -3.1582 -2.8713 -2.8713 -2.4606 -2.4606 -2.4573 -2.4573 3.0078 3.0078 3.5545 3.5545 4.6754 4.6754 5.1499 5.1499 15.9362 15.9362 16.4113 16.4113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.1948 ( 1364 PWs) bands (ev): -23.2032 -23.2032 -23.2032 -23.2032 -8.9860 -8.9860 -8.9860 -8.9860 -4.7241 -4.7241 -4.7237 -4.7237 -2.9702 -2.9702 -2.9696 -2.9696 -2.6062 -2.6062 -2.6059 -2.6059 3.3448 3.3448 3.3466 3.3466 4.9106 4.9106 4.9127 4.9127 16.0062 16.0062 16.0070 16.0070 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 0.0185 0.0185 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1365 PWs) bands (ev): -23.2748 -23.2748 -23.2301 -23.2301 -9.3872 -9.3872 -8.7029 -8.7029 -4.9062 -4.9062 -4.3219 -4.3219 -3.2173 -3.2173 -2.9435 -2.9435 -2.6072 -2.6072 -2.1789 -2.1789 3.2891 3.2891 3.6677 3.6677 4.6018 4.6018 5.0773 5.0773 15.7182 15.7182 16.8863 16.8863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0974 ( 1365 PWs) bands (ev): -23.2683 -23.2683 -23.2367 -23.2367 -9.3042 -9.3042 -8.8257 -8.8257 -4.7433 -4.7433 -4.3302 -4.3302 -3.1240 -3.1240 -2.9587 -2.9587 -2.6924 -2.6924 -2.3700 -2.3700 3.4261 3.4261 3.7078 3.7078 4.6519 4.6519 4.9675 4.9675 15.7267 15.7267 16.4935 16.4935 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.1948 ( 1362 PWs) bands (ev): -23.2525 -23.2525 -23.2525 -23.2525 -9.0840 -9.0840 -9.0840 -9.0840 -4.4568 -4.4568 -4.4562 -4.4562 -2.9571 -2.9571 -2.9554 -2.9554 -2.7188 -2.7188 -2.7176 -2.7176 3.6590 3.6590 3.6618 3.6618 4.7727 4.7727 4.7758 4.7758 15.9455 15.9455 15.9463 15.9463 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 0.9979 0.9979 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.0000 ( 1363 PWs) bands (ev): -23.1877 -23.1877 -23.1659 -23.1659 -9.0851 -9.0851 -8.7476 -8.7476 -4.6941 -4.6941 -4.4010 -4.4010 -3.5341 -3.5341 -3.3686 -3.3686 -2.5370 -2.5370 -2.3111 -2.3111 3.1188 3.1188 3.7539 3.7539 4.2075 4.2075 4.8292 4.8292 16.1205 16.1205 16.6697 16.6697 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 0.8822 0.8822 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292 0.0974 ( 1366 PWs) bands (ev): -23.1845 -23.1845 -23.1691 -23.1691 -9.0448 -9.0448 -8.8079 -8.8079 -4.5906 -4.5906 -4.3646 -4.3646 -3.4683 -3.4683 -3.3743 -3.3743 -2.6398 -2.6398 -2.4778 -2.4778 3.2840 3.2840 3.7635 3.7635 4.2862 4.2862 4.7014 4.7014 16.0375 16.0375 16.4097 16.4097 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.1948 ( 1364 PWs) bands (ev): -23.1768 -23.1768 -23.1768 -23.1768 -8.9361 -8.9361 -8.9361 -8.9361 -4.4078 -4.4078 -4.4069 -4.4069 -3.3647 -3.3647 -3.3636 -3.3636 -2.7202 -2.7202 -2.7199 -2.7199 3.6102 3.6102 3.6145 3.6145 4.4651 4.4651 4.4699 4.4699 16.0660 16.0660 16.0670 16.0670 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1377 PWs) bands (ev): -23.1494 -23.1494 -23.1494 -23.1494 -8.8693 -8.8693 -8.8693 -8.8693 -4.2002 -4.2002 -4.1632 -4.1632 -4.1454 -4.1454 -3.7399 -3.7399 -2.4439 -2.4439 -2.4411 -2.4411 3.2512 3.2512 3.9004 3.9004 3.9270 3.9270 4.5360 4.5360 16.4293 16.4293 16.4310 16.4310 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0974 ( 1368 PWs) bands (ev): -23.1493 -23.1493 -23.1493 -23.1493 -8.8758 -8.8758 -8.8758 -8.8758 -4.1391 -4.1391 -4.0630 -4.0630 -4.0442 -4.0442 -3.8142 -3.8142 -2.5758 -2.5758 -2.5739 -2.5739 3.4370 3.4370 3.9670 3.9670 3.9937 3.9937 4.3437 4.3437 16.2678 16.2678 16.2691 16.2691 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.1948 ( 1374 PWs) bands (ev): -23.1493 -23.1493 -23.1493 -23.1493 -8.8823 -8.8823 -8.8822 -8.8822 -3.9934 -3.9934 -3.9729 -3.9729 -3.9436 -3.9436 -3.9231 -3.9231 -2.7262 -2.7262 -2.7260 -2.7260 3.8738 3.8738 3.9002 3.9002 4.0330 4.0330 4.0599 4.0599 16.1165 16.1165 16.1175 16.1175 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8566 ev ! total energy = -128.96551137 Ry Harris-Foulkes estimate = -128.96551137 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.89253039 Ry hartree contribution = 34.88068505 Ry xc contribution = -29.14514243 Ry ewald contribution = -89.80842647 Ry smearing contrib. (-TS) = -0.00009712 Ry convergence has been achieved in 7 iterations Writing output data file O2.save init_run : 0.46s CPU 0.49s WALL ( 1 calls) electrons : 14.77s CPU 15.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.44s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.38s CPU 13.83s WALL ( 8 calls) sum_band : 1.35s CPU 1.41s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.01s CPU 0.02s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 969 calls) cegterg : 13.19s CPU 13.54s WALL ( 456 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.12s WALL ( 456 calls) addusdens : 0.02s CPU 0.01s WALL ( 8 calls) Called by *egterg: h_psi : 7.06s CPU 7.10s WALL ( 1990 calls) s_psi : 0.12s CPU 0.16s WALL ( 1990 calls) g_psi : 0.01s CPU 0.01s WALL ( 1477 calls) cdiaghg : 5.40s CPU 5.63s WALL ( 1876 calls) cegterg:over : 0.31s CPU 0.37s WALL ( 1477 calls) cegterg:upda : 0.26s CPU 0.26s WALL ( 1477 calls) cegterg:last : 0.11s CPU 0.11s WALL ( 463 calls) cdiaghg:chol : 0.30s CPU 0.28s WALL ( 1876 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 1876 calls) cdiaghg:para : 0.31s CPU 0.36s WALL ( 3752 calls) Called by h_psi: h_psi:vloc : 6.48s CPU 6.59s WALL ( 1990 calls) h_psi:vnl : 0.58s CPU 0.50s WALL ( 1990 calls) add_vuspsi : 0.19s CPU 0.20s WALL ( 1990 calls) General routines calbec : 0.47s CPU 0.38s WALL ( 2446 calls) fft : 0.02s CPU 0.02s WALL ( 242 calls) ffts : 0.01s CPU 0.00s WALL ( 64 calls) fftw : 7.13s CPU 7.29s WALL ( 200152 calls) interpolate : 0.02s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 3.59s CPU 3.77s WALL ( 200458 calls) PWSCF : 16.59s CPU 18.26s WALL This run was terminated on: 21: 1:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=