Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:12:16 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 7 2 850 295 52 Max 15 8 3 861 314 63 Sum 511 253 85 30671 10827 1979 bravais-lattice index = 14 lattice parameter (alat) = 4.7661 a.u. unit-cell volume = 306.2147 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 4.766078 celldm(2)= 1.000000 celldm(3)= 3.265969 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.265969 ) 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 0.306188 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 C 4.00 12.01070 C( 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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 ) ( 1.6329844 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.1020626), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.1020626), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.1020626), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.1020626), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.1020626), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.1020626), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.1020626), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.1020626), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.1020626), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.1020626), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.1020626), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.1020626), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.1020626), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.1020626), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.1020626), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.1020626), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 30671 G-vectors FFT dimensions: ( 27, 27, 90) Smooth grid: 10827 G-vectors FFT dimensions: ( 20, 20, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 64, 40) NL pseudopotentials 0.05 Mb ( 32, 112) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 861) G-vector shells 0.00 Mb ( 404) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 64, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.27 Mb ( 2187, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 31.99967, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 6.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 3.0 secs total energy = -99.30071374 Ry Harris-Foulkes estimate = -99.51102920 Ry estimated scf accuracy < 0.47028911 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 1.3 total cpu time spent up to now is 4.0 secs total energy = -99.33500195 Ry Harris-Foulkes estimate = -99.33566206 Ry estimated scf accuracy < 0.00951399 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 5.2 total cpu time spent up to now is 6.0 secs total energy = -99.33632882 Ry Harris-Foulkes estimate = -99.33627583 Ry estimated scf accuracy < 0.00027938 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 3.3 total cpu time spent up to now is 7.5 secs total energy = -99.33635967 Ry Harris-Foulkes estimate = -99.33636765 Ry estimated scf accuracy < 0.00001586 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 2.4 total cpu time spent up to now is 8.9 secs total energy = -99.33636400 Ry Harris-Foulkes estimate = -99.33636454 Ry estimated scf accuracy < 0.00000174 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-09, avg # of iterations = 2.2 total cpu time spent up to now is 10.2 secs total energy = -99.33636444 Ry Harris-Foulkes estimate = -99.33636441 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1351 PWs) bands (ev): -8.1391 -8.1391 -6.4469 -6.4469 -6.3967 -6.3967 -2.3304 -2.3304 -0.0542 -0.0542 6.7389 6.7389 6.8153 6.8153 10.4296 10.4296 10.4376 10.4376 11.5025 11.5025 11.5107 11.5107 11.7269 11.7269 11.7354 11.7354 13.2497 13.2497 13.4672 13.4672 13.4761 13.4761 18.6693 18.6693 18.6772 18.6772 19.1982 19.1982 20.4875 20.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 1340 PWs) bands (ev): -7.9468 -7.9468 -7.3718 -7.3718 -5.1172 -5.1172 -3.5308 -3.5308 1.4654 1.4654 3.9878 3.9878 9.6063 9.6063 10.5682 10.5682 10.5762 10.5762 10.9708 10.9708 10.9790 10.9790 12.0875 12.0875 12.4018 12.4018 12.4104 12.4104 13.1336 13.1336 13.1426 13.1426 19.0588 19.0588 19.0669 19.0669 19.7662 19.7663 19.9057 19.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1351 PWs) bands (ev): -7.9364 -7.9364 -6.2481 -6.2481 -6.1969 -6.1969 -2.1496 -2.1496 0.1322 0.1322 6.8315 6.8315 6.9089 6.9089 9.4300 9.4300 9.9985 9.9985 10.5803 10.5803 10.8030 10.8030 11.1693 11.1693 11.3291 11.3291 12.6433 12.6433 12.9243 12.9243 13.1550 13.1550 18.8030 18.8030 19.1423 19.1423 19.5346 19.5346 20.4051 20.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1021 ( 1348 PWs) bands (ev): -7.7444 -7.7444 -7.1705 -7.1705 -4.9215 -4.9215 -3.3413 -3.3413 1.6367 1.6367 4.1320 4.1320 9.5211 9.5211 9.6506 9.6506 10.0037 10.0037 10.1461 10.1461 10.5749 10.5749 11.5161 11.5161 11.8882 11.8882 12.0668 12.0668 12.3654 12.3654 12.8200 12.8200 18.9856 18.9856 19.5394 19.5394 19.6545 19.6545 20.3366 20.3366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1339 PWs) bands (ev): -7.3309 -7.3309 -5.6552 -5.6552 -5.6005 -5.6005 -1.6102 -1.6102 0.6717 0.6717 6.8816 6.8816 7.0282 7.0282 7.3052 7.3052 8.5228 8.5228 8.8431 8.8431 9.0721 9.0721 10.3699 10.3699 10.4510 10.4510 10.7576 10.7576 12.1045 12.1045 12.3975 12.3975 18.6512 18.6512 19.8153 19.8153 20.0764 20.0764 20.1899 20.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1021 ( 1350 PWs) bands (ev): -7.1399 -7.1399 -6.5695 -6.5695 -4.3379 -4.3379 -2.7769 -2.7769 2.1279 2.1279 4.5180 4.5180 7.3222 7.3222 7.8200 7.8200 9.0369 9.0369 9.2308 9.2308 9.6927 9.6927 9.9672 9.9672 10.3670 10.3670 11.2734 11.2734 11.6171 11.6171 12.0575 12.0575 18.6576 18.6576 19.1517 19.1517 20.6284 20.6284 20.7631 20.7632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1360 PWs) bands (ev): -6.3325 -6.3325 -4.6820 -4.6820 -4.6185 -4.6185 -0.7251 -0.7251 1.4506 1.4506 4.5539 4.5539 5.6585 5.6585 5.7794 5.7794 7.6539 7.6539 8.1402 8.1402 8.1503 8.1503 8.5198 8.5198 9.5084 9.5084 9.5516 9.5516 10.9926 10.9926 11.5704 11.5704 18.2549 18.2549 19.5440 19.5440 19.7573 19.7573 21.1351 21.1352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1021 ( 1354 PWs) bands (ev): -6.1435 -6.1435 -5.5796 -5.5796 -3.3815 -3.3815 -1.8553 -1.8553 2.7675 2.7675 4.4617 4.4617 4.9161 4.9161 5.8507 5.8507 6.8588 6.8588 7.9487 7.9487 8.3053 8.3053 8.7858 8.7858 9.8341 9.8341 10.4217 10.4217 10.8614 10.8614 11.2260 11.2260 18.2867 18.2867 18.7690 18.7690 20.4434 20.4434 21.0567 21.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1360 PWs) bands (ev): -4.9670 -4.9670 -3.3736 -3.3736 -3.2811 -3.2811 0.4484 0.4484 1.3593 1.3593 2.6449 2.6449 3.3263 3.3263 3.9814 3.9814 6.2476 6.2476 7.4407 7.4407 7.5212 7.5212 8.5580 8.5580 8.8426 8.8426 8.8705 8.8705 10.0430 10.0430 10.9264 10.9264 17.9627 17.9627 19.3237 19.3237 19.5061 19.5061 20.4802 20.4802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1021 ( 1355 PWs) bands (ev): -4.7820 -4.7820 -4.2314 -4.2314 -2.1043 -2.1043 -0.6557 -0.6557 1.8225 1.8225 2.4089 2.4089 3.8026 3.8026 4.9407 4.9407 5.3892 5.3892 6.6210 6.6210 7.6089 7.6089 8.0985 8.0985 9.2964 9.2964 9.7635 9.7635 10.0245 10.0245 10.5786 10.5786 18.0961 18.0961 18.6208 18.6208 20.2125 20.2125 20.8570 20.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1358 PWs) bands (ev): -3.3435 -3.3435 -2.1014 -2.1014 -1.7348 -1.7348 -0.2729 -0.2729 0.7545 0.7545 0.7693 0.7693 2.4092 2.4092 4.1719 4.1719 4.6479 4.6479 6.6256 6.6256 7.0723 7.0723 8.4883 8.4883 8.5105 8.5105 8.8788 8.8788 9.7758 9.7758 10.5825 10.5825 17.9432 17.9432 19.2646 19.2646 19.4110 19.4110 19.4430 19.4430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1021 ( 1364 PWs) bands (ev): -3.1749 -3.1749 -2.6886 -2.6886 -1.0941 -1.0941 -0.4057 -0.4057 0.4195 0.4195 1.4045 1.4045 2.0284 2.0284 3.3036 3.3036 5.7302 5.7302 6.8923 6.8923 7.2419 7.2419 7.7354 7.7354 8.6356 8.6356 9.3637 9.3637 9.4129 9.4129 10.2329 10.2329 18.1119 18.1119 18.6066 18.6066 20.0501 20.0502 20.3836 20.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1343 PWs) bands (ev): -7.5323 -7.5323 -5.8522 -5.8522 -5.7988 -5.7988 -1.7894 -1.7894 0.4959 0.4959 6.9652 6.9652 7.0391 7.0391 8.0639 8.0639 8.7741 8.7741 9.5633 9.5633 9.6911 9.6911 10.2060 10.2060 10.3313 10.3313 11.6437 11.6437 12.3883 12.3883 12.4453 12.4453 19.2241 19.2241 19.4288 19.4288 20.0103 20.0103 20.7280 20.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1021 ( 1346 PWs) bands (ev): -7.3409 -7.3409 -6.7693 -6.7693 -4.5317 -4.5317 -2.9642 -2.9642 1.9691 1.9691 4.4007 4.4007 8.2092 8.2092 8.5749 8.5749 9.0790 9.0790 9.5675 9.5675 9.6378 9.6378 10.5413 10.5413 11.0191 11.0191 11.1244 11.1244 11.9769 11.9769 12.0696 12.0696 19.3175 19.3175 19.4965 19.4965 20.1649 20.1649 20.3202 20.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1353 PWs) bands (ev): -6.7300 -6.7300 -5.0684 -5.0684 -5.0092 -5.0092 -1.0763 -1.0763 1.1704 1.1704 5.8152 5.8152 6.5636 6.5636 6.6053 6.6053 7.7181 7.7181 8.1924 8.1924 8.2448 8.2448 8.9457 8.9457 9.1207 9.1207 10.0646 10.0646 11.3893 11.3893 11.5738 11.5738 19.0068 19.0068 20.3440 20.3440 20.4701 20.4701 20.6949 20.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1021 ( 1347 PWs) bands (ev): -6.5402 -6.5402 -5.9734 -5.9734 -3.7610 -3.7610 -2.2201 -2.2201 2.5658 2.5658 4.7556 4.7556 6.0518 6.0518 6.6172 6.6172 7.5744 7.5744 8.2211 8.2211 8.5413 8.5413 9.3177 9.3177 9.7605 9.7605 10.1723 10.1723 11.0832 11.0832 11.4325 11.4325 19.1123 19.1123 19.6068 19.6068 20.6894 20.6894 21.2606 21.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 1353 PWs) bands (ev): -5.5458 -5.5458 -3.9212 -3.9212 -3.8467 -3.8467 -0.0346 -0.0346 1.7984 1.7984 3.5294 3.5294 4.5323 4.5323 4.6647 4.6647 7.0416 7.0416 7.1980 7.1980 7.6609 7.6609 8.2921 8.2921 8.4216 8.4216 8.8306 8.8306 10.4612 10.4612 10.5917 10.5917 18.7218 18.7218 20.1248 20.1248 20.3860 20.3860 21.0365 21.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1021 ( 1356 PWs) bands (ev): -5.3588 -5.3588 -4.8013 -4.8013 -2.6361 -2.6361 -1.1438 -1.1438 2.7325 2.7325 3.5433 3.5433 4.2516 4.2516 5.5827 5.5827 5.9510 5.9510 6.8669 6.8669 7.2752 7.2752 7.8272 7.8272 9.0271 9.0271 9.7238 9.7238 10.2415 10.2415 10.6680 10.6680 18.8858 18.8858 19.4410 19.4410 20.9296 20.9296 21.3270 21.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1369 PWs) bands (ev): -4.0275 -4.0275 -2.5170 -2.5170 -2.3709 -2.3709 0.5414 0.5414 1.1101 1.1101 1.8428 1.8428 2.4819 2.4819 4.2658 4.2658 5.2008 5.2008 6.4020 6.4020 7.0447 7.0447 7.8437 7.8437 8.1113 8.1113 8.9581 8.9581 9.7197 9.7197 10.0746 10.0746 18.6952 18.6952 20.0322 20.0322 20.0857 20.0857 20.3026 20.3026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1021 ( 1360 PWs) bands (ev): -3.8475 -3.8475 -3.3139 -3.3139 -1.2983 -1.2983 -0.0452 -0.0452 0.9896 0.9896 1.5615 1.5615 3.0445 3.0445 4.3171 4.3171 5.3712 5.3712 6.5907 6.5907 6.8600 6.8600 7.2507 7.2507 8.3827 8.3827 9.2839 9.2839 9.4128 9.4128 10.0446 10.0446 18.9468 18.9468 19.4702 19.4702 20.4754 20.4754 20.7732 20.7732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1360 PWs) bands (ev): -2.6481 -2.6481 -2.0009 -2.0009 -1.1646 -1.1646 -0.0871 -0.0871 0.1388 0.1388 0.4688 0.4688 3.0882 3.0882 3.4968 3.4968 5.0413 5.0413 6.2079 6.2079 6.3065 6.3065 7.6435 7.6435 7.8941 7.8941 9.1149 9.1149 9.6050 9.6050 9.8947 9.8947 19.0035 19.0035 19.2488 19.2488 20.2710 20.2710 20.4388 20.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1021 ( 1362 PWs) bands (ev): -2.5102 -2.5102 -2.1797 -2.1797 -1.1455 -1.1455 -0.7050 -0.7050 0.7861 0.7861 1.3669 1.3669 2.1260 2.1260 2.7065 2.7065 5.9906 5.9906 6.5778 6.5778 6.6263 6.6263 7.1499 7.1499 8.2585 8.2585 8.8852 8.8852 9.1190 9.1190 9.7685 9.7685 19.1597 19.1597 19.6100 19.6100 19.9128 19.9128 20.3598 20.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1347 PWs) bands (ev): -5.7407 -5.7407 -4.1076 -4.1076 -4.0378 -4.0378 -0.2020 -0.2020 1.8164 1.8164 4.6114 4.6114 4.8038 4.8038 5.3672 5.3672 6.8272 6.8272 7.0516 7.0516 7.1998 7.1998 7.9837 7.9837 8.4790 8.4790 8.9752 8.9752 9.8541 9.8541 10.6981 10.6981 19.2346 19.2346 21.1959 21.1959 21.3381 21.3381 21.6081 21.6081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1021 ( 1355 PWs) bands (ev): -5.5532 -5.5532 -4.9937 -4.9937 -2.8182 -2.8182 -1.3150 -1.3150 2.9856 2.9856 4.2539 4.2539 4.9364 4.9364 5.6409 5.6409 6.3179 6.3179 6.3407 6.3407 7.2942 7.2942 7.9515 7.9515 8.5181 8.5181 9.0401 9.0401 10.2688 10.2688 10.8124 10.8124 19.8382 19.8382 20.5988 20.5988 20.7096 20.7096 21.2401 21.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1357 PWs) bands (ev): -4.3918 -4.3918 -2.8207 -2.8207 -2.7211 -2.7211 0.9562 0.9562 1.5162 1.5162 2.8926 2.8926 3.5417 3.5417 4.2264 4.2264 5.3584 5.3584 5.6379 5.6379 6.1864 6.1864 7.4043 7.4043 8.1100 8.1100 8.7482 8.7482 9.0565 9.0565 9.6158 9.6158 19.0882 19.0882 21.0839 21.0839 21.2888 21.2888 22.2209 22.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1021 ( 1360 PWs) bands (ev): -4.2086 -4.2086 -3.6638 -3.6638 -1.5682 -1.5682 -0.1555 -0.1555 2.0287 2.0287 2.5700 2.5700 3.9571 3.9571 4.8343 4.8343 5.1642 5.1642 5.7437 5.7437 6.5071 6.5071 6.8653 6.8653 7.3184 7.3184 8.2445 8.2445 9.7332 9.7332 9.9884 9.9884 19.6549 19.6549 20.2777 20.2777 21.1090 21.1090 21.7326 21.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1361 PWs) bands (ev): -2.7922 -2.7922 -1.5680 -1.5680 -1.2197 -1.2197 0.0448 0.0448 1.1168 1.1168 1.2805 1.2805 2.7502 2.7502 4.2407 4.2407 4.5689 4.5689 5.0627 5.0627 5.7266 5.7266 6.3868 6.3868 7.5955 7.5955 8.4524 8.4524 9.1149 9.1149 9.2435 9.2435 19.3434 19.3434 20.3370 20.3370 20.9579 20.9579 21.7162 21.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1021 ( 1371 PWs) bands (ev): -2.6256 -2.6256 -2.1457 -2.1457 -0.6205 -0.6205 -0.0423 -0.0423 0.9018 0.9018 1.8119 1.8119 2.3321 2.3321 3.4314 3.4314 4.8826 4.8826 5.4317 5.4317 6.1316 6.1316 6.7121 6.7121 7.4672 7.4672 7.8662 7.8662 9.0379 9.0379 9.3879 9.3879 19.4699 19.4699 19.7379 19.7379 21.5204 21.5204 21.9469 21.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1365 PWs) bands (ev): -2.9271 -2.9271 -1.4991 -1.4991 -1.3266 -1.3266 0.5694 0.5694 1.7966 1.7966 2.0897 2.0897 2.5298 2.5298 4.0791 4.0791 4.1124 4.1124 4.2253 4.2253 5.4178 5.4178 6.5049 6.5049 7.2342 7.2342 8.1499 8.1499 8.5158 8.5158 9.2793 9.2793 19.1636 19.1636 20.6658 20.6658 21.3114 21.3114 22.0891 22.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1021 ( 1370 PWs) bands (ev): -2.7530 -2.7530 -2.2397 -2.2397 -0.3793 -0.3793 0.4361 0.4361 1.5951 1.5951 1.6370 1.6370 2.7821 2.7821 3.4400 3.4400 4.5491 4.5491 4.8510 4.8510 5.8402 5.8402 6.3816 6.3816 6.4830 6.4830 7.8174 7.8174 9.0282 9.0282 9.3231 9.3231 19.1179 19.1179 19.6557 19.6557 21.5331 21.5331 23.1639 23.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1357 PWs) bands (ev): -1.5682 -1.5682 -1.0239 -1.0239 -0.2792 -0.2792 -0.1461 -0.1461 0.9787 0.9787 1.5311 1.5311 2.7601 2.7601 3.3406 3.3406 3.7770 3.7770 3.8877 3.8877 5.7267 5.7267 6.1131 6.1131 6.7714 6.7714 7.5883 7.5883 8.2664 8.2664 9.4084 9.4084 19.6767 19.6767 19.8304 19.8304 21.4987 21.4987 21.7024 21.7024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1021 ( 1379 PWs) bands (ev): -1.4302 -1.4302 -1.1264 -1.1264 -0.4440 -0.4440 -0.3004 -0.3004 1.6579 1.6579 1.7328 1.7328 2.2727 2.2727 2.9445 2.9445 3.7744 3.7744 4.3286 4.3286 5.1860 5.1860 5.9761 5.9761 7.1124 7.1124 8.0183 8.0183 8.6040 8.6040 8.8760 8.8760 18.9451 18.9451 19.1510 19.1510 22.2099 22.2099 23.1527 23.1527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3518 ev ! total energy = -99.33636445 Ry Harris-Foulkes estimate = -99.33636445 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 32.55967569 Ry hartree contribution = 7.83862980 Ry xc contribution = -37.51198544 Ry ewald contribution = -102.22268450 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file C.save init_run : 0.59s CPU 0.88s WALL ( 1 calls) electrons : 8.88s CPU 10.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.84s CPU 8.99s WALL ( 7 calls) sum_band : 0.97s CPU 0.99s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.03s CPU 0.03s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 480 calls) cegterg : 7.71s CPU 7.91s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.13s WALL ( 224 calls) addusdens : 0.01s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 4.24s CPU 4.34s WALL ( 864 calls) s_psi : 0.25s CPU 0.22s WALL ( 864 calls) g_psi : 0.00s CPU 0.01s WALL ( 608 calls) cdiaghg : 3.07s CPU 3.14s WALL ( 832 calls) cegterg:over : 0.19s CPU 0.21s WALL ( 608 calls) cegterg:upda : 0.14s CPU 0.14s WALL ( 608 calls) cegterg:last : 0.08s CPU 0.07s WALL ( 224 calls) cdiaghg:chol : 0.14s CPU 0.16s WALL ( 832 calls) cdiaghg:inve : 0.07s CPU 0.08s WALL ( 832 calls) cdiaghg:para : 0.19s CPU 0.19s WALL ( 1664 calls) Called by h_psi: h_psi:vloc : 3.63s CPU 3.71s WALL ( 864 calls) h_psi:vnl : 0.61s CPU 0.62s WALL ( 864 calls) add_vuspsi : 0.22s CPU 0.24s WALL ( 864 calls) General routines calbec : 0.49s CPU 0.51s WALL ( 1088 calls) fft : 0.02s CPU 0.03s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 4.04s CPU 4.12s WALL ( 121228 calls) interpolate : 0.02s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 2.25s CPU 2.31s WALL ( 121520 calls) PWSCF : 10.50s CPU 15.38s WALL This run was terminated on: 17:12:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=