Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:34 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 7 7 2 157 157 28 Max 8 8 3 166 166 35 Sum 253 253 85 5733 5733 1099 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.6185 a.u. unit-cell volume = 144.9395 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 4.618490 celldm(2)= 1.000000 celldm(3)= 1.698854 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.698854 ) 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 0.588632 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Si 4.00 28.08550 Si( 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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 ) ( 0.8494272 ) 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= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( 0.0000000 0.0000000 0.0981053), wk = 0.0023148 k( 3) = ( 0.0000000 0.0000000 0.1962107), wk = 0.0023148 k( 4) = ( 0.0000000 0.0000000 -0.2943160), wk = 0.0011574 k( 5) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0069444 k( 6) = ( 0.0000000 0.0962250 0.0981053), wk = 0.0138889 k( 7) = ( 0.0000000 0.0962250 0.1962107), wk = 0.0138889 k( 8) = ( 0.0000000 0.0962250 -0.2943160), wk = 0.0069444 k( 9) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1924501 0.0981053), wk = 0.0138889 k( 11) = ( 0.0000000 0.1924501 0.1962107), wk = 0.0138889 k( 12) = ( 0.0000000 0.1924501 -0.2943160), wk = 0.0069444 k( 13) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 0.2886751 0.0981053), wk = 0.0138889 k( 15) = ( 0.0000000 0.2886751 0.1962107), wk = 0.0138889 k( 16) = ( 0.0000000 0.2886751 -0.2943160), wk = 0.0069444 k( 17) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3849002 0.0981053), wk = 0.0138889 k( 19) = ( 0.0000000 0.3849002 0.1962107), wk = 0.0138889 k( 20) = ( 0.0000000 0.3849002 -0.2943160), wk = 0.0069444 k( 21) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0069444 k( 22) = ( 0.0000000 0.4811252 0.0981053), wk = 0.0138889 k( 23) = ( 0.0000000 0.4811252 0.1962107), wk = 0.0138889 k( 24) = ( 0.0000000 0.4811252 -0.2943160), wk = 0.0069444 k( 25) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0034722 k( 26) = ( 0.0000000 -0.5773503 0.0981053), wk = 0.0069444 k( 27) = ( 0.0000000 -0.5773503 0.1962107), wk = 0.0069444 k( 28) = ( 0.0000000 -0.5773503 -0.2943160), wk = 0.0034722 k( 29) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0069444 k( 30) = ( 0.0833333 0.1443376 0.0981053), wk = 0.0138889 k( 31) = ( 0.0833333 0.1443376 0.1962107), wk = 0.0138889 k( 32) = ( 0.0833333 0.1443376 -0.2943160), wk = 0.0069444 k( 33) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0138889 k( 34) = ( 0.0833333 0.2405626 0.0981053), wk = 0.0277778 k( 35) = ( 0.0833333 0.2405626 0.1962107), wk = 0.0277778 k( 36) = ( 0.0833333 0.2405626 -0.2943160), wk = 0.0138889 k( 37) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0138889 k( 38) = ( 0.0833333 0.3367877 0.0981053), wk = 0.0277778 k( 39) = ( 0.0833333 0.3367877 0.1962107), wk = 0.0277778 k( 40) = ( 0.0833333 0.3367877 -0.2943160), wk = 0.0138889 k( 41) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0138889 k( 42) = ( 0.0833333 0.4330127 0.0981053), wk = 0.0277778 k( 43) = ( 0.0833333 0.4330127 0.1962107), wk = 0.0277778 k( 44) = ( 0.0833333 0.4330127 -0.2943160), wk = 0.0138889 k( 45) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0138889 k( 46) = ( 0.0833333 0.5292377 0.0981053), wk = 0.0277778 k( 47) = ( 0.0833333 0.5292377 0.1962107), wk = 0.0277778 k( 48) = ( 0.0833333 0.5292377 -0.2943160), wk = 0.0138889 k( 49) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0069444 k( 50) = ( 0.1666667 0.2886751 0.0981053), wk = 0.0138889 k( 51) = ( 0.1666667 0.2886751 0.1962107), wk = 0.0138889 k( 52) = ( 0.1666667 0.2886751 -0.2943160), wk = 0.0069444 k( 53) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0138889 k( 54) = ( 0.1666667 0.3849002 0.0981053), wk = 0.0277778 k( 55) = ( 0.1666667 0.3849002 0.1962107), wk = 0.0277778 k( 56) = ( 0.1666667 0.3849002 -0.2943160), wk = 0.0138889 k( 57) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0138889 k( 58) = ( 0.1666667 0.4811252 0.0981053), wk = 0.0277778 k( 59) = ( 0.1666667 0.4811252 0.1962107), wk = 0.0277778 k( 60) = ( 0.1666667 0.4811252 -0.2943160), wk = 0.0138889 k( 61) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0069444 k( 62) = ( 0.1666667 0.5773503 0.0981053), wk = 0.0138889 k( 63) = ( 0.1666667 0.5773503 0.1962107), wk = 0.0138889 k( 64) = ( 0.1666667 0.5773503 -0.2943160), wk = 0.0069444 k( 65) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0069444 k( 66) = ( 0.2500000 0.4330127 0.0981053), wk = 0.0138889 k( 67) = ( 0.2500000 0.4330127 0.1962107), wk = 0.0138889 k( 68) = ( 0.2500000 0.4330127 -0.2943160), wk = 0.0069444 k( 69) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0138889 k( 70) = ( 0.2500000 0.5292377 0.0981053), wk = 0.0277778 k( 71) = ( 0.2500000 0.5292377 0.1962107), wk = 0.0277778 k( 72) = ( 0.2500000 0.5292377 -0.2943160), wk = 0.0138889 k( 73) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023148 k( 74) = ( 0.3333333 0.5773503 0.0981053), wk = 0.0046296 k( 75) = ( 0.3333333 0.5773503 0.1962107), wk = 0.0046296 k( 76) = ( 0.3333333 0.5773503 -0.2943160), wk = 0.0023148 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0023148 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0023148 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0011574 k( 5) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0069444 k( 6) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0138889 k( 7) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0138889 k( 8) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0138889 k( 11) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0138889 k( 12) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 13) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0138889 k( 15) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0138889 k( 16) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0138889 k( 19) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0138889 k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 21) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0069444 k( 22) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0138889 k( 23) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0138889 k( 24) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0069444 k( 25) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0034722 k( 26) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0069444 k( 27) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0069444 k( 28) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0034722 k( 29) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0069444 k( 30) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0138889 k( 31) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0138889 k( 32) = ( 0.0833333 0.0833333 -0.5000000), wk = 0.0069444 k( 33) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.0833333 0.1666667 0.1666667), wk = 0.0277778 k( 35) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0277778 k( 36) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0138889 k( 38) = ( 0.0833333 0.2500000 0.1666667), wk = 0.0277778 k( 39) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0277778 k( 40) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0138889 k( 41) = ( 0.0833333 0.3333333 -0.0000000), wk = 0.0138889 k( 42) = ( 0.0833333 0.3333333 0.1666667), wk = 0.0277778 k( 43) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0277778 k( 44) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0138889 k( 45) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0138889 k( 46) = ( 0.0833333 0.4166667 0.1666667), wk = 0.0277778 k( 47) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0277778 k( 48) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0138889 k( 49) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0069444 k( 50) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0138889 k( 51) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0138889 k( 52) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 53) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0138889 k( 54) = ( 0.1666667 0.2500000 0.1666667), wk = 0.0277778 k( 55) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0277778 k( 56) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0138889 k( 57) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 58) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 59) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0277778 k( 60) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 61) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0069444 k( 62) = ( 0.1666667 0.4166667 0.1666667), wk = 0.0138889 k( 63) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0138889 k( 64) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0069444 k( 65) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0069444 k( 66) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0138889 k( 67) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0138889 k( 68) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0069444 k( 69) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0138889 k( 70) = ( 0.2500000 0.3333333 0.1666667), wk = 0.0277778 k( 71) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0277778 k( 72) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0023148 k( 74) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0046296 k( 75) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0046296 k( 76) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0023148 Dense grid: 5733 G-vectors FFT dimensions: ( 20, 20, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 16) NL pseudopotentials 0.02 Mb ( 22, 68) Each V/rho on FFT grid 0.01 Mb ( 400) Each G-vector array 0.00 Mb ( 159) G-vector shells 0.00 Mb ( 83) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 44, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.03 Mb ( 68, 2, 16) Arrays for rho mixing 0.05 Mb ( 400, 8) Initial potential from superposition of free atoms starting charge 7.99890, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.2 total cpu time spent up to now is 3.8 secs total energy = -22.70236103 Ry Harris-Foulkes estimate = -22.70521906 Ry estimated scf accuracy < 0.01018797 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.7 secs total energy = -22.70241433 Ry Harris-Foulkes estimate = -22.70256543 Ry estimated scf accuracy < 0.00062607 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-06, avg # of iterations = 1.7 total cpu time spent up to now is 5.6 secs total energy = -22.70244969 Ry Harris-Foulkes estimate = -22.70244951 Ry estimated scf accuracy < 0.00000322 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 3.2 total cpu time spent up to now is 6.9 secs total energy = -22.70245427 Ry Harris-Foulkes estimate = -22.70245428 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 2.2 total cpu time spent up to now is 7.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 713 PWs) bands (ev): -2.1986 -2.1986 6.0141 6.0141 6.0641 6.0641 26.7451 26.7451 26.7892 26.7892 27.1142 27.1142 27.1394 27.1394 27.1511 27.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0981 ( 707 PWs) bands (ev): -1.9648 -1.9648 3.5594 3.5594 8.9302 8.9302 23.9462 23.9462 26.9178 26.9178 26.9603 26.9603 27.3283 27.3283 27.3383 27.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1962 ( 700 PWs) bands (ev): -1.2651 -1.2651 1.5069 1.5069 12.2132 12.2132 19.8199 19.8199 27.4244 27.4244 27.4607 27.4607 27.8550 27.8551 27.8589 27.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2943 ( 700 PWs) bands (ev): -0.1050 -0.1050 -0.1050 -0.1050 15.8608 15.8608 15.8608 15.8608 28.1164 28.1164 28.1164 28.1164 28.1279 28.1279 28.1279 28.1279 occupation numbers 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 ( 715 PWs) bands (ev): -1.9737 -1.9737 6.2245 6.2245 6.2813 6.2813 23.3246 23.3246 24.8725 24.8725 26.3508 26.3508 28.2939 28.2939 29.2493 29.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0981 ( 710 PWs) bands (ev): -1.7402 -1.7402 3.7768 3.7768 9.1391 9.1391 23.2728 23.2728 24.4248 24.4248 25.0634 25.0635 27.1196 27.1196 28.6852 28.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.1962 ( 706 PWs) bands (ev): -1.0414 -1.0414 1.7271 1.7271 12.4148 12.4148 19.9661 19.9661 24.2570 24.2570 25.6345 25.6345 26.3460 26.3460 27.8751 27.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.2943 ( 702 PWs) bands (ev): 0.1173 0.1173 0.1173 0.1173 16.0488 16.0488 16.0488 16.0488 25.1649 25.1649 25.1649 25.1649 26.5804 26.5804 26.5804 26.5804 occupation numbers 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 ( 715 PWs) bands (ev): -1.3009 -1.3009 6.8560 6.8560 6.9265 6.9265 19.2726 19.2726 23.1795 23.1795 24.7346 24.7346 26.5329 26.5329 26.8123 26.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0981 ( 705 PWs) bands (ev): -1.0682 -1.0682 4.4267 4.4267 9.7607 9.7607 19.4560 19.4560 23.3737 23.3737 24.0722 24.0722 24.3951 24.3951 26.7315 26.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1962 ( 708 PWs) bands (ev): -0.3720 -0.3720 2.3856 2.3856 13.0083 13.0083 19.6899 19.6899 21.0140 21.0140 22.5799 22.5799 23.9572 23.9572 26.2848 26.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2943 ( 702 PWs) bands (ev): 0.7821 0.7821 0.7821 0.7821 16.5766 16.5766 16.5766 16.5766 21.2589 21.2589 21.2589 21.2589 24.9287 24.9287 24.9287 24.9287 occupation numbers 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 ( 722 PWs) bands (ev): -0.1854 -0.1854 7.9077 7.9077 7.9731 7.9731 15.4434 15.4434 21.8642 21.8642 22.1943 22.1943 23.0744 23.0744 24.6061 24.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0981 ( 707 PWs) bands (ev): 0.0458 0.0458 5.5008 5.5008 10.7647 10.7647 15.6623 15.6623 20.5549 20.5549 22.0602 22.0602 23.7858 23.7858 25.2808 25.2808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1962 ( 717 PWs) bands (ev): 0.7374 0.7374 3.4760 3.4760 13.8918 13.8918 16.3228 16.3228 18.7634 18.7634 21.5823 21.5823 22.6473 22.6473 24.9976 24.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2943 ( 716 PWs) bands (ev): 1.8839 1.8839 1.8839 1.8839 16.6348 16.6348 16.6348 16.6348 18.3704 18.3704 18.3704 18.3704 23.6266 23.6266 23.6266 23.6267 occupation numbers 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 0.3849-0.0000 ( 718 PWs) bands (ev): 1.3635 1.3635 9.2618 9.2618 9.3790 9.3790 12.0982 12.0982 19.2500 19.2500 19.5773 19.5773 20.9279 20.9279 23.4339 23.4339 occupation numbers 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 0.0981 ( 716 PWs) bands (ev): 1.5924 1.5924 6.9725 6.9725 11.5267 11.5267 12.8261 12.8261 17.2102 17.2102 21.1235 21.1235 21.7780 21.7780 23.6499 23.6499 occupation numbers 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 0.1962 ( 712 PWs) bands (ev): 2.2772 2.2772 4.9837 4.9837 12.5471 12.5471 14.8278 14.8278 16.1087 16.1087 21.7116 21.7116 22.3778 22.3778 24.0690 24.0690 occupation numbers 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 0.3849-0.2943 ( 708 PWs) bands (ev): 3.4115 3.4115 3.4115 3.4115 13.6521 13.6521 13.6521 13.6521 19.1873 19.1873 19.1873 19.1873 22.6937 22.6937 22.6937 22.6937 occupation numbers 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 ( 716 PWs) bands (ev): 3.3318 3.3318 8.3430 8.3430 11.2468 11.2468 11.6984 11.6984 16.4466 16.4466 16.4721 16.4721 20.3668 20.3668 22.7555 22.7555 occupation numbers 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 0.0981 ( 715 PWs) bands (ev): 3.5572 3.5572 8.2468 8.2468 9.4515 9.4515 13.5993 13.5993 14.7694 14.7694 19.0620 19.0620 20.5627 20.5627 22.9401 22.9401 occupation numbers 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 = 0.0000 0.4811 0.1962 ( 714 PWs) bands (ev): 4.2302 4.2302 6.8390 6.8390 9.5526 9.5526 12.0737 12.0737 17.4704 17.4704 21.1508 21.1508 21.7149 21.7149 23.2344 23.2344 occupation numbers 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 0.4811-0.2943 ( 718 PWs) bands (ev): 5.3387 5.3387 5.3387 5.3387 10.5884 10.5884 10.5884 10.5884 20.7281 20.7281 20.7281 20.7281 22.1335 22.1335 22.1335 22.1335 occupation numbers 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 ( 716 PWs) bands (ev): 5.6355 5.6355 5.7551 5.7551 13.0277 13.0277 13.3433 13.3433 14.2709 14.2709 14.3648 14.3648 20.1799 20.1799 22.5300 22.5300 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0981 ( 710 PWs) bands (ev): 5.8530 5.8530 5.9673 5.9673 11.2683 11.2683 11.3866 11.3866 16.4817 16.4817 16.6181 16.6181 20.3758 20.3758 22.7165 22.7165 occupation numbers 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 0.1962 ( 716 PWs) bands (ev): 6.4825 6.4825 6.5797 6.5797 9.3962 9.3962 9.4788 9.4788 19.4120 19.4120 19.6368 19.6368 20.9642 20.9642 23.1295 23.1295 occupation numbers 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 = 0.0000-0.5774-0.2943 ( 724 PWs) bands (ev): 7.1896 7.1896 7.1896 7.1896 8.3502 8.3502 8.3502 8.3502 21.9461 21.9461 21.9461 21.9461 22.0362 22.0362 22.0362 22.0362 occupation numbers 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 ( 709 PWs) bands (ev): -1.5248 -1.5248 6.6455 6.6455 6.7127 6.7127 21.3317 21.3317 21.4962 21.4962 27.4654 27.4654 27.7784 27.7784 28.1244 28.1244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0981 ( 706 PWs) bands (ev): -1.2919 -1.2919 4.2105 4.2105 9.5546 9.5546 21.4423 21.4423 21.6869 21.6869 24.7390 24.7390 26.4544 26.4544 26.5900 26.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.1962 ( 705 PWs) bands (ev): -0.5949 -0.5949 2.1665 2.1665 12.8132 12.8132 20.1501 20.1501 22.2360 22.2360 22.5138 22.5138 24.8441 24.8441 24.9630 24.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.2943 ( 708 PWs) bands (ev): 0.5608 0.5608 0.5608 0.5608 16.4116 16.4116 16.4118 16.4118 22.8436 22.8436 22.8567 22.8567 23.9622 23.9622 23.9802 23.9802 occupation numbers 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 ( 712 PWs) bands (ev): -0.6307 -0.6307 7.4872 7.4872 7.5607 7.5607 17.4569 17.4569 19.8089 19.8089 24.6730 24.6730 24.9466 24.9466 26.7678 26.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0981 ( 711 PWs) bands (ev): -0.3989 -0.3989 5.0728 5.0728 10.3720 10.3720 17.6553 17.6553 19.9657 19.9657 22.7389 22.7389 24.8397 24.8397 25.5474 25.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.1962 ( 707 PWs) bands (ev): 0.2945 0.2945 3.0410 3.0410 13.5776 13.5776 18.1974 18.1974 20.1921 20.1921 20.6541 20.6541 22.2026 22.2026 23.4692 23.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.2943 ( 708 PWs) bands (ev): 1.4441 1.4441 1.4442 1.4442 17.0005 17.0005 17.0018 17.0018 19.4587 19.4587 19.4644 19.4644 22.1474 22.1474 22.1558 22.1558 occupation numbers 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 0.3368-0.0000 ( 716 PWs) bands (ev): 0.7015 0.7015 8.7459 8.7459 8.7722 8.7722 13.8263 13.8263 18.4909 18.4909 21.3971 21.3971 21.5456 21.5456 25.9202 25.9203 occupation numbers 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 0.0981 ( 713 PWs) bands (ev): 0.9315 0.9315 6.3497 6.3497 11.5002 11.5002 14.0890 14.0890 18.3591 18.3591 19.6402 19.6402 23.3832 23.3832 24.5768 24.5768 occupation numbers 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 0.1962 ( 711 PWs) bands (ev): 1.6193 1.6193 4.3411 4.3411 14.0505 14.0505 15.2299 15.2299 17.1392 17.1392 19.6086 19.6086 21.8957 21.8957 23.0163 23.0163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7259 0.7259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.2943 ( 706 PWs) bands (ev): 2.7591 2.7591 2.7593 2.7593 15.4081 15.4081 15.4082 15.4082 18.4698 18.4698 18.4709 18.4709 21.0912 21.0912 21.0953 21.0953 occupation numbers 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 0.4330-0.0000 ( 708 PWs) bands (ev): 2.4605 2.4605 9.5535 9.5535 10.4228 10.4228 11.3500 11.3500 17.1532 17.1532 18.1102 18.1102 19.0665 19.0665 25.2997 25.2997 occupation numbers 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 0.0981 ( 715 PWs) bands (ev): 2.6877 2.6877 7.9641 7.9641 10.5148 10.5148 13.3731 13.3731 15.7341 15.7341 18.2509 18.2509 20.8828 20.8828 23.4065 23.4065 occupation numbers 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 0.1962 ( 715 PWs) bands (ev): 3.3668 3.3668 6.0403 6.0403 11.1565 11.1565 13.6643 13.6643 16.5922 16.5922 18.8942 18.8942 21.2385 21.2385 23.7083 23.7083 occupation numbers 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 0.4330-0.2943 ( 716 PWs) bands (ev): 4.4899 4.4899 4.4902 4.4902 12.2278 12.2278 12.2279 12.2279 19.1022 19.1022 19.1054 19.1054 21.0795 21.0795 21.0803 21.0803 occupation numbers 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 ( 719 PWs) bands (ev): 4.6277 4.6277 7.1631 7.1631 12.4444 12.4444 12.7399 12.7399 15.1083 15.1083 15.2661 15.2661 18.0586 18.0586 24.9796 24.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1561 0.1561 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0981 ( 716 PWs) bands (ev): 4.8495 4.8495 7.3497 7.3497 10.3390 10.3390 12.7054 12.7054 15.4580 15.4580 17.3645 17.3645 18.7155 18.7155 22.9600 22.9600 occupation numbers 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 0.1962 ( 720 PWs) bands (ev): 5.5086 5.5086 7.6108 7.6108 8.7879 8.7879 10.8455 10.8455 17.7814 17.7814 18.9969 18.9969 20.6524 20.6524 21.8660 21.8660 occupation numbers 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 0.5292-0.2943 ( 718 PWs) bands (ev): 6.5689 6.5689 6.5699 6.5699 9.3815 9.3815 9.3825 9.3825 19.0928 19.0928 19.0973 19.0973 22.4659 22.4660 22.4689 22.4690 occupation numbers 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 ( 715 PWs) bands (ev): 0.4803 0.4803 8.5378 8.5378 8.5851 8.5851 15.8689 15.8689 16.1820 16.1820 22.9137 22.9137 23.1363 23.1363 24.1161 24.1161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0981 ( 711 PWs) bands (ev): 0.7105 0.7105 6.1396 6.1396 11.3533 11.3533 16.0633 16.0633 16.3911 16.3911 21.2234 21.2234 21.5756 21.5756 25.5359 25.5359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1962 ( 703 PWs) bands (ev): 1.3994 1.3994 4.1258 4.1258 14.4117 14.4117 16.6137 16.6137 16.9689 16.9689 19.2995 19.2995 19.9590 19.9590 22.8097 22.8097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2943 ( 708 PWs) bands (ev): 2.5409 2.5409 2.5411 2.5411 17.1885 17.1885 17.2042 17.2042 17.3362 17.3362 17.3544 17.3544 19.9546 19.9546 19.9602 19.9602 occupation numbers 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 = 0.1667 0.3849-0.0000 ( 712 PWs) bands (ev): 2.0229 2.0229 9.8361 9.8361 10.0077 10.0077 12.6722 12.6722 15.0000 15.0000 20.0269 20.0269 20.3853 20.3853 22.9081 22.9082 occupation numbers 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 0.3849 0.0981 ( 715 PWs) bands (ev): 2.2508 2.2508 7.5979 7.5979 12.1345 12.1345 13.3007 13.3007 15.1841 15.1841 18.1464 18.1464 20.3533 20.3533 23.2273 23.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.1962 ( 710 PWs) bands (ev): 2.9325 2.9325 5.6242 5.6242 13.1534 13.1534 15.2306 15.2306 15.4292 15.4292 17.2174 17.2174 18.8407 18.8407 23.8647 23.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7156 0.7156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.2943 ( 714 PWs) bands (ev): 4.0609 4.0609 4.0614 4.0614 14.2036 14.2036 14.2046 14.2046 16.7373 16.7373 16.7415 16.7415 20.4670 20.4670 20.4677 20.4677 occupation numbers 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 ( 719 PWs) bands (ev): 3.9829 3.9829 8.9672 8.9672 11.8709 11.8709 12.0956 12.0956 14.3258 14.3258 17.0404 17.0404 17.7527 17.7527 22.3230 22.3232 occupation numbers 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 0.0981 ( 716 PWs) bands (ev): 4.2070 4.2070 8.8582 8.8582 10.0687 10.0687 13.9813 13.9813 14.1945 14.1945 16.1277 16.1277 19.3363 19.3363 20.8106 20.8106 occupation numbers 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 0.1962 ( 721 PWs) bands (ev): 4.8760 4.8760 7.4625 7.4625 10.1771 10.1771 12.6154 12.6154 15.1609 15.1609 17.3229 17.3229 19.0559 19.0559 23.1747 23.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.2943 ( 720 PWs) bands (ev): 5.9761 5.9761 5.9773 5.9773 11.1907 11.1907 11.1913 11.1913 16.2260 16.2260 16.2299 16.2299 22.0109 22.0109 22.0135 22.0135 occupation numbers 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 0.5774-0.0000 ( 725 PWs) bands (ev): 6.2783 6.2783 6.3929 6.3929 13.2644 13.2644 13.6468 13.6468 13.9098 13.9098 14.8714 14.8714 16.3376 16.3376 22.1311 22.1312 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0981 ( 720 PWs) bands (ev): 6.4929 6.4929 6.6039 6.6039 11.7331 11.7331 12.0038 12.0038 14.2743 14.2743 16.9698 16.9698 17.8401 17.8401 20.1094 20.1094 occupation numbers 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 0.1962 ( 720 PWs) bands (ev): 7.1121 7.1121 7.2116 7.2116 9.9774 9.9774 10.1126 10.1126 14.9881 14.9881 17.3429 17.3429 20.6721 20.6721 20.9800 20.9800 occupation numbers 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 0.5774-0.2943 ( 716 PWs) bands (ev): 7.8010 7.8010 7.8064 7.8064 8.9849 8.9849 8.9900 8.9900 16.0412 16.0412 16.0449 16.0449 23.4935 23.4935 23.4985 23.4985 occupation numbers 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 = 0.2500 0.4330-0.0000 ( 719 PWs) bands (ev): 3.7670 3.7670 10.5084 10.5084 11.4773 11.4773 11.6722 11.6722 12.9980 12.9980 18.6016 18.6016 19.1631 19.1631 20.4218 20.4218 occupation numbers 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 0.0981 ( 723 PWs) bands (ev): 3.9918 3.9918 9.1356 9.1356 11.6821 11.6821 11.8071 11.8071 14.5838 14.5838 17.0520 17.0520 17.6773 17.6773 22.2939 22.2940 occupation numbers 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 0.1962 ( 718 PWs) bands (ev): 4.6632 4.6632 7.2908 7.2908 12.2714 12.2714 12.3929 12.3929 14.8673 14.8673 15.2482 15.2482 18.6111 18.6111 24.4667 24.4667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4081 0.4081 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2943 ( 724 PWs) bands (ev): 5.7705 5.7705 5.7717 5.7717 12.9358 12.9358 12.9389 12.9389 14.1178 14.1178 14.1251 14.1251 21.8352 21.8352 21.8377 21.8377 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.0000 ( 717 PWs) bands (ev): 5.9146 5.9146 8.4223 8.4223 10.8430 10.8430 13.6760 13.6760 14.1294 14.1294 16.3364 16.3364 17.1559 17.1559 19.4207 19.4207 occupation numbers 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 0.5292 0.0981 ( 721 PWs) bands (ev): 6.1328 6.1328 8.5998 8.5998 10.7998 10.7998 12.0190 12.0190 14.0606 14.0606 16.0934 16.0934 17.7900 17.7900 19.7801 19.7801 occupation numbers 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 0.5292 0.1962 ( 726 PWs) bands (ev): 6.7794 6.7794 8.8147 8.8147 9.9827 9.9827 11.5624 11.5624 12.7400 12.7400 14.6828 14.6828 20.3873 20.3873 22.6672 22.6672 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.2943 ( 730 PWs) bands (ev): 7.8087 7.8087 7.8128 7.8128 10.5594 10.5594 10.5626 10.5626 13.3029 13.3029 13.3069 13.3069 23.5726 23.5726 23.5780 23.5780 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 723 PWs) bands (ev): 8.1503 8.1503 8.1655 8.1655 8.3809 8.3809 15.0810 15.0810 15.5046 15.5046 15.5054 15.5054 17.5654 17.5654 17.5783 17.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0981 ( 726 PWs) bands (ev): 8.3434 8.3434 8.3589 8.3589 8.5986 8.5986 13.6716 13.6716 14.0152 14.0152 14.0191 14.0191 19.4480 19.4480 19.4570 19.4571 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1962 ( 735 PWs) bands (ev): 8.8651 8.8651 8.8824 8.8824 9.2507 9.2507 11.8305 11.8305 12.2963 12.2963 12.2993 12.2993 22.3426 22.3426 22.3511 22.3511 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.2943 ( 726 PWs) bands (ev): 9.2911 9.2911 9.3116 9.3116 10.3212 10.3212 10.3446 10.3446 11.4569 11.4569 11.4570 11.4570 24.5952 24.5953 24.6065 24.6065 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2432 ev ! total energy = -22.70245428 Ry Harris-Foulkes estimate = -22.70245428 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 12.27725230 Ry hartree contribution = 0.02470537 Ry xc contribution = -12.84133213 Ry ewald contribution = -22.16297844 Ry smearing contrib. (-TS) = -0.00010138 Ry convergence has been achieved in 5 iterations Writing output data file Si.save init_run : 0.30s CPU 0.35s WALL ( 1 calls) electrons : 6.36s CPU 6.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.23s CPU 0.27s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 4.92s CPU 5.16s WALL ( 6 calls) sum_band : 1.33s CPU 1.36s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.12s CPU 0.11s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 988 calls) cegterg : 4.70s CPU 4.88s WALL ( 456 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.89s WALL ( 456 calls) addusdens : 0.01s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 2.33s CPU 2.48s WALL ( 1596 calls) s_psi : 0.14s CPU 0.16s WALL ( 1596 calls) g_psi : 0.00s CPU 0.00s WALL ( 1064 calls) cdiaghg : 2.01s CPU 2.05s WALL ( 1444 calls) cegterg:over : 0.09s CPU 0.12s WALL ( 1064 calls) cegterg:upda : 0.11s CPU 0.08s WALL ( 1064 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 463 calls) cdiaghg:chol : 0.11s CPU 0.13s WALL ( 1444 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1444 calls) cdiaghg:para : 0.18s CPU 0.16s WALL ( 2888 calls) Called by h_psi: h_psi:vloc : 2.00s CPU 2.10s WALL ( 1596 calls) h_psi:vnl : 0.32s CPU 0.37s WALL ( 1596 calls) add_vuspsi : 0.21s CPU 0.21s WALL ( 1596 calls) General routines calbec : 0.15s CPU 0.20s WALL ( 2052 calls) fft : 0.01s CPU 0.01s WALL ( 116 calls) fftw : 2.30s CPU 2.39s WALL ( 93008 calls) Parallel routines fft_scatter : 1.58s CPU 1.59s WALL ( 93124 calls) PWSCF : 8.14s CPU 11.92s WALL This run was terminated on: 21:14:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=