Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:26:57 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 20 20 5 1392 1392 213 Max 21 21 6 1401 1401 228 Sum 721 721 211 50205 50205 7923 bravais-lattice index = 14 lattice parameter (alat) = 5.6975 a.u. unit-cell volume = 520.0971 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.697524 celldm(2)= 1.000000 celldm(3)= 3.247098 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 3.247098 ) 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 0.307967 ) PseudoPot. # 1 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cs 9.00 132.90550 Cs( 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 ) ( 1.6235489 ) 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 0.1026558), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.1026558), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.1026558), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.1026558), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.1026558), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.1026558), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.1026558), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.1026558), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.1026558), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.1026558), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.1026558), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.1026558), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.1026558), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.1026558), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.1026558), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.1026558), 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: 50205 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 400, 44) NL pseudopotentials 0.76 Mb ( 200, 248) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1394) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 400, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.33 Mb ( 248, 2, 44) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 35.84724, renormalised to 36.00000 Starting wfc are 40 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 8.2 secs total energy = -156.37216459 Ry Harris-Foulkes estimate = -156.59199294 Ry estimated scf accuracy < 0.36999089 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.3 total cpu time spent up to now is 12.1 secs total energy = -156.43765679 Ry Harris-Foulkes estimate = -156.43888315 Ry estimated scf accuracy < 0.00214299 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.95E-06, avg # of iterations = 8.5 total cpu time spent up to now is 19.7 secs total energy = -156.44140105 Ry Harris-Foulkes estimate = -156.44328583 Ry estimated scf accuracy < 0.00429594 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 3.2 total cpu time spent up to now is 23.9 secs total energy = -156.44226586 Ry Harris-Foulkes estimate = -156.44227861 Ry estimated scf accuracy < 0.00004429 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 4.3 total cpu time spent up to now is 28.6 secs total energy = -156.44228552 Ry Harris-Foulkes estimate = -156.44228548 Ry estimated scf accuracy < 0.00000086 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 34.2 secs total energy = -156.44228643 Ry Harris-Foulkes estimate = -156.44228650 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 2.6 total cpu time spent up to now is 38.1 secs total energy = -156.44228648 Ry Harris-Foulkes estimate = -156.44228650 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.2 total cpu time spent up to now is 41.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6287 PWs) bands (ev): -4.8028 -4.8028 -3.5213 -3.5213 -3.4537 -3.4537 -1.2467 -1.2467 5.3630 5.3630 10.1708 10.1708 10.2286 10.2286 13.8674 13.8674 14.6156 14.6156 14.6597 14.6597 14.7065 14.7065 15.1014 15.1014 15.8414 15.8414 15.8695 15.8695 16.7750 16.7750 16.8905 16.8905 22.2220 22.2220 22.9648 22.9649 23.4210 23.4210 24.6658 24.6658 24.7963 24.7963 24.9509 24.9510 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1027 ( 6245 PWs) bands (ev): -4.6511 -4.6511 -4.2036 -4.2036 -2.5781 -2.5781 -1.6761 -1.6761 6.0958 6.0958 7.8887 7.8887 12.5986 12.5986 13.9585 13.9585 14.2260 14.2260 14.2797 14.2797 15.1956 15.1956 15.1996 15.1996 15.4628 15.4628 16.1423 16.1423 16.2880 16.2880 16.6379 16.6379 22.3380 22.3380 22.6503 22.6503 23.8498 23.8498 24.5607 24.5607 24.8366 24.8366 24.9597 24.9597 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 6246 PWs) bands (ev): -4.6450 -4.6450 -3.3718 -3.3718 -3.3042 -3.3042 -1.1243 -1.1243 5.5247 5.5247 10.2029 10.2029 10.2627 10.2627 13.1015 13.1015 13.8778 13.8778 13.9846 13.9846 14.2021 14.2021 14.6764 14.6764 15.2825 15.2825 15.4674 15.4674 16.1896 16.1896 16.7273 16.7273 22.6663 22.6663 23.1729 23.1729 23.5305 23.5305 23.7888 23.7888 24.3773 24.3773 24.8677 24.8678 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1027 ( 6256 PWs) bands (ev): -4.4941 -4.4941 -4.0493 -4.0493 -2.4366 -2.4366 -1.5462 -1.5462 6.2419 6.2419 7.9951 7.9951 12.4606 12.4606 13.2193 13.2193 13.4884 13.4884 13.8743 13.8743 14.3806 14.3806 14.8973 14.8973 14.9687 14.9687 15.7015 15.7015 15.8933 15.8933 16.3384 16.3384 22.7386 22.7386 22.9201 22.9201 23.6611 23.6611 23.9155 23.9155 24.1782 24.1782 24.8085 24.8085 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 6286 PWs) bands (ev): -4.1795 -4.1795 -2.9347 -2.9347 -2.8671 -2.8671 -0.7811 -0.7811 5.9989 5.9989 10.0214 10.0214 10.1104 10.1104 11.1394 11.1394 12.3510 12.3510 12.5590 12.5590 13.0634 13.0634 13.6889 13.6889 14.4695 14.4695 14.5708 14.5708 15.3632 15.3632 16.2726 16.2726 21.4117 21.4117 22.1027 22.1027 22.3687 22.3687 23.6394 23.6394 24.5504 24.5504 25.6726 25.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1027 ( 6253 PWs) bands (ev): -4.0314 -4.0314 -3.5954 -3.5954 -2.0278 -2.0278 -1.1773 -1.1773 6.6537 6.6537 8.2290 8.2290 11.0828 11.0828 11.6064 11.6064 11.8190 11.8190 12.6855 12.6855 13.5281 13.5281 13.8927 13.8927 14.0855 14.0855 14.9045 14.9045 15.2948 15.2948 15.9405 15.9405 21.4464 21.4464 21.6300 21.6300 22.7891 22.7891 23.7806 23.7806 24.1069 24.1069 25.1802 25.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6350 0.6350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 6270 PWs) bands (ev): -3.4350 -3.4350 -2.2545 -2.2545 -2.1879 -2.1879 -0.3096 -0.3096 6.7236 6.7236 8.5271 8.5271 8.9207 8.9207 9.3518 9.3518 10.9214 10.9214 11.9033 11.9033 12.1777 12.1777 12.7613 12.7613 13.7287 13.7287 13.7962 13.7962 14.6023 14.6023 15.6301 15.6301 20.1950 20.1950 21.0930 21.0930 21.3330 21.3330 22.0485 22.0485 23.7044 23.7044 25.2796 25.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1027 ( 6280 PWs) bands (ev): -3.2930 -3.2930 -2.8771 -2.8771 -1.4123 -1.4123 -0.6508 -0.6508 7.1472 7.1472 8.0062 8.0062 9.0359 9.0359 9.9938 9.9938 10.1390 10.1390 11.1059 11.1059 12.7145 12.7145 13.0962 13.0962 13.5778 13.5778 14.2963 14.2963 14.7187 14.7187 15.3986 15.3986 20.2598 20.2598 20.5737 20.5737 21.9470 21.9470 22.3504 22.3504 23.1613 23.1613 23.8235 23.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 6294 PWs) bands (ev): -2.4873 -2.4873 -1.4490 -1.4490 -1.3919 -1.3919 0.0660 0.0660 6.7266 6.7266 6.9505 6.9505 7.5252 7.5252 8.3198 8.3198 9.2138 9.2138 11.5846 11.5846 12.0426 12.0426 12.4126 12.4126 13.2324 13.2324 13.3419 13.3419 13.8747 13.8747 15.1200 15.1200 19.3703 19.3703 20.1972 20.1972 20.5639 20.5639 21.3591 21.3591 22.5342 22.5342 24.1030 24.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1027 ( 6307 PWs) bands (ev): -2.3595 -2.3595 -1.9891 -1.9891 -0.7533 -0.7533 -0.1736 -0.1736 6.5994 6.5994 6.9037 6.9037 7.6644 7.6644 8.6216 8.6216 9.3127 9.3127 10.7627 10.7627 12.1268 12.1268 12.5455 12.5455 13.0388 13.0388 13.7095 13.7095 14.1795 14.1795 14.8658 14.8658 19.4999 19.4999 19.9483 19.9483 20.9195 20.9195 21.7760 21.7760 22.2971 22.2971 23.2054 23.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 6286 PWs) bands (ev): -1.5719 -1.5719 -0.8230 -0.8230 -0.8145 -0.8145 0.0790 0.0790 5.6546 5.6546 5.9052 5.9052 6.9958 6.9958 7.7550 7.7550 9.2873 9.2873 10.7984 10.7984 11.6949 11.6949 12.3904 12.3904 12.9720 12.9720 13.2534 13.2534 13.7204 13.7204 14.9047 14.9047 18.9587 18.9587 19.4915 19.4915 20.5909 20.5909 21.0606 21.0606 21.3611 21.3611 23.6445 23.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1027 ( 6301 PWs) bands (ev): -1.4766 -1.4766 -1.2079 -1.2079 -0.3959 -0.3959 -0.0552 -0.0552 5.7933 5.7933 6.1204 6.1204 6.6777 6.6777 7.2509 7.2509 10.0475 10.0475 10.9809 10.9809 11.8883 11.8883 12.2492 12.2492 12.4641 12.4641 13.1645 13.1645 13.8274 13.8274 14.5330 14.5330 19.1449 19.1449 19.6726 19.6726 20.3095 20.3095 21.4555 21.4555 22.2150 22.2150 22.8163 22.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 6252 PWs) bands (ev): -4.3333 -4.3333 -3.0783 -3.0783 -3.0106 -3.0106 -0.8910 -0.8910 5.8432 5.8432 10.1594 10.1594 10.2259 10.2259 11.8570 11.8570 12.7251 12.7251 12.9698 12.9698 13.1617 13.1617 14.0677 14.0677 14.4788 14.4788 14.9618 14.9618 15.4633 15.4633 16.3294 16.3294 22.6714 22.6714 23.0497 23.0497 23.1712 23.1712 23.3090 23.3090 23.8771 23.8771 24.5992 24.5993 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1027 ( 6258 PWs) bands (ev): -4.1841 -4.1841 -3.7449 -3.7449 -2.1612 -2.1612 -1.2963 -1.2963 6.5224 6.5224 8.1717 8.1717 11.8926 11.8926 12.0119 12.0119 12.3309 12.3309 12.8112 12.8112 13.5472 13.5472 14.2978 14.2978 14.4516 14.4516 14.9430 14.9430 15.3671 15.3671 15.9652 15.9652 22.7271 22.7271 22.8627 22.8627 22.9995 22.9995 23.1430 23.1430 24.1456 24.1456 24.4444 24.4444 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 6293 PWs) bands (ev): -3.7268 -3.7268 -2.5173 -2.5173 -2.4499 -2.4499 -0.4785 -0.4785 6.4535 6.4535 9.4056 9.4056 9.5692 9.5692 10.0884 10.0884 11.4121 11.4121 11.8339 11.8339 12.1817 12.1817 13.1217 13.1217 13.5363 13.5363 13.9095 13.9095 14.6895 14.6895 15.6494 15.6494 21.6548 21.6548 22.1931 22.1931 22.5201 22.5201 22.6042 22.6042 24.0253 24.0253 24.6445 24.6445 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 0.2205 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1027 ( 6262 PWs) bands (ev): -3.5820 -3.5820 -3.1570 -3.1570 -1.6456 -1.6456 -0.8441 -0.8441 7.0088 7.0088 8.2668 8.2668 10.0257 10.0257 10.6633 10.6633 10.7256 10.7256 11.3797 11.3797 12.7599 12.7599 13.2305 13.2305 13.5730 13.5730 14.1609 14.1609 14.7447 14.7447 15.5018 15.5018 21.6400 21.6400 21.8265 21.8265 22.6386 22.6386 23.3443 23.3443 23.5166 23.5166 24.5278 24.5282 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 0.4560 0.4560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 6279 PWs) bands (ev): -2.8728 -2.8728 -1.7629 -1.7629 -1.6988 -1.6988 -0.0373 -0.0373 7.1571 7.1571 7.6713 7.6713 8.1067 8.1067 8.6140 8.6140 9.8435 9.8435 11.4318 11.4318 11.8740 11.8740 12.2372 12.2372 12.8946 12.8946 13.3157 13.3157 13.9890 13.9890 14.8579 14.8579 20.7359 20.7359 21.0985 21.0985 21.5056 21.5056 21.9304 21.9304 23.6031 23.6031 24.1712 24.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1027 ( 6292 PWs) bands (ev): -2.7377 -2.7377 -2.3440 -2.3440 -0.9925 -0.9925 -0.3243 -0.3243 7.1696 7.1696 7.4976 7.4976 8.3424 8.3424 9.3026 9.3026 9.4424 9.4424 10.6190 10.6190 11.9110 11.9110 12.2181 12.2181 12.8289 12.8289 13.6101 13.6101 14.2959 14.2959 14.9047 14.9047 20.7531 20.7531 21.0740 21.0740 21.6351 21.6351 22.4394 22.4394 22.9663 22.9663 23.6745 23.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5453 0.5453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 6294 PWs) bands (ev): -1.8987 -1.8987 -1.0055 -1.0055 -0.9658 -0.9658 0.1465 0.1465 6.1951 6.1951 6.4566 6.4566 7.2392 7.2392 8.3596 8.3596 8.8145 8.8145 10.9160 10.9160 11.3047 11.3047 11.7403 11.7403 12.6296 12.6296 13.3294 13.3294 13.5421 13.5421 14.4032 14.4032 20.1395 20.1395 20.1856 20.1856 21.1911 21.1911 21.6686 21.6686 22.3653 22.3653 23.0518 23.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0930 0.0930 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1027 ( 6303 PWs) bands (ev): -1.7861 -1.7861 -1.4642 -1.4642 -0.4532 -0.4532 -0.0218 -0.0218 6.1976 6.1976 6.5450 6.5450 7.1354 7.1354 7.8940 7.8940 9.6318 9.6318 10.7028 10.7028 11.3803 11.3803 11.8966 11.8966 12.2115 12.2115 13.0691 13.0691 13.7631 13.7631 14.3702 14.3702 20.2833 20.2833 20.6280 20.6280 20.8802 20.8802 21.5752 21.5752 22.6762 22.6762 23.7722 23.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 6284 PWs) bands (ev): -1.2837 -1.2837 -0.6988 -0.6988 -0.6496 -0.6496 0.0635 0.0635 5.6210 5.6210 5.8646 5.8646 7.1543 7.1543 7.5117 7.5117 9.7167 9.7167 10.2658 10.2658 10.9578 10.9578 11.5914 11.5914 12.3957 12.3957 13.2909 13.2909 13.6295 13.6295 14.3247 14.3247 19.8090 19.8090 19.9913 19.9913 21.2616 21.2616 21.6639 21.6639 21.6907 21.6907 22.4766 22.4766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1260 0.1260 0.0198 0.0198 0.0000 0.0000 k = 0.0909 0.5774 0.1027 ( 6277 PWs) bands (ev): -1.2054 -1.2054 -0.9874 -0.9874 -0.3330 -0.3330 -0.0512 -0.0512 5.8495 5.8495 6.0676 6.0676 6.7568 6.7568 7.0408 7.0408 10.1741 10.1741 10.6554 10.6554 11.3201 11.3201 11.5552 11.5552 12.2950 12.2950 12.6814 12.6814 13.5132 13.5132 14.0997 14.0997 20.1668 20.1668 20.4136 20.4136 20.7425 20.7425 21.1527 21.1527 23.0899 23.0899 23.2488 23.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 6290 PWs) bands (ev): -3.0060 -3.0060 -1.8749 -1.8749 -1.8089 -1.8089 -0.0824 -0.0824 7.1411 7.1411 8.3811 8.3811 8.5271 8.5271 8.9086 8.9086 9.9017 9.9017 10.9021 10.9021 11.7345 11.7345 12.1934 12.1934 12.9843 12.9843 13.1560 13.1560 13.3919 13.3919 14.7827 14.7827 21.3198 21.3198 22.5000 22.5000 22.8766 22.8766 23.2405 23.2405 23.4477 23.4477 24.4805 24.4805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1027 ( 6291 PWs) bands (ev): -2.8688 -2.8688 -2.4683 -2.4683 -1.0818 -1.0818 -0.3855 -0.3855 7.3651 7.3651 7.8613 7.8613 9.0478 9.0478 9.3432 9.3432 9.6155 9.6155 10.4684 10.4684 11.6849 11.6849 12.1489 12.1489 12.4234 12.4234 12.9460 12.9460 14.3609 14.3609 14.9519 14.9519 21.9039 21.9039 22.4182 22.4182 22.5350 22.5350 23.2629 23.2629 23.4042 23.4042 23.7733 23.7733 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 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 6289 PWs) bands (ev): -2.0945 -2.0945 -1.1310 -1.1310 -1.0723 -1.0723 0.1917 0.1917 7.0300 7.0300 7.2407 7.2407 7.6772 7.6772 8.4753 8.4753 8.6229 8.6229 10.0486 10.0486 10.7065 10.7065 11.3213 11.3213 12.3893 12.3893 12.7167 12.7167 13.4709 13.4709 13.8735 13.8735 20.4867 20.4867 22.1688 22.1688 22.2293 22.2293 22.7787 22.7787 23.9767 23.9767 24.2983 24.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1027 ( 6296 PWs) bands (ev): -1.9738 -1.9738 -1.6266 -1.6266 -0.5037 -0.5037 -0.0061 -0.0061 6.9136 6.9136 7.1668 7.1668 7.7194 7.7194 8.2993 8.2993 9.3279 9.3279 10.0712 10.0712 10.8988 10.8988 11.1954 11.1954 11.5505 11.5505 12.2436 12.2436 13.9595 13.9595 14.3078 14.3078 20.9999 20.9999 21.4242 21.4242 22.5218 22.5218 22.9244 22.9244 23.3486 23.3486 24.1479 24.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 6289 PWs) bands (ev): -1.2098 -1.2098 -0.5647 -0.5647 -0.5580 -0.5580 0.1244 0.1244 6.1130 6.1130 6.3581 6.3581 7.4165 7.4165 7.8023 7.8023 9.1838 9.1838 9.5697 9.5697 10.2363 10.2363 10.3994 10.3994 12.1020 12.1020 12.1712 12.1712 13.5456 13.5456 13.8007 13.8007 20.3131 20.3131 21.4478 21.4478 21.7449 21.7449 22.4867 22.4867 23.2744 23.2744 23.6981 23.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1027 ( 6297 PWs) bands (ev): -1.1250 -1.1250 -0.8899 -0.8899 -0.2241 -0.2241 0.0296 0.0296 6.2603 6.2603 6.5155 6.5155 7.1040 7.1040 7.4475 7.4475 9.2857 9.2857 9.7329 9.7329 10.3688 10.3688 11.0587 11.0587 11.4529 11.4529 12.2125 12.2125 13.3736 13.3736 13.7797 13.7797 20.5140 20.5140 20.6628 20.6628 22.6165 22.6165 22.9322 22.9322 23.1732 23.1732 24.1704 24.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 6296 PWs) bands (ev): -1.2199 -1.2199 -0.5435 -0.5435 -0.4981 -0.4981 0.1714 0.1714 6.6958 6.6958 6.8876 6.8876 7.5316 7.5316 7.8086 7.8086 8.6172 8.6172 8.7571 8.7571 10.0749 10.0749 10.4821 10.4821 10.9842 10.9842 12.6490 12.6490 12.9168 12.9168 13.8513 13.8513 20.3084 20.3084 21.5721 21.5721 22.2055 22.2055 23.1062 23.1062 23.9808 23.9808 25.3479 25.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1027 ( 6295 PWs) bands (ev): -1.1286 -1.1286 -0.8751 -0.8751 -0.1664 -0.1664 0.0836 0.0836 6.8212 6.8212 6.9990 6.9990 7.2255 7.2255 7.5072 7.5072 8.8526 8.8526 9.1752 9.1752 9.9261 9.9261 10.3265 10.3265 11.0509 11.0509 12.3080 12.3080 13.3218 13.3218 13.7715 13.7715 20.2153 20.2153 20.6679 20.6679 22.6197 22.6197 24.5568 24.5568 24.7245 24.7245 25.0516 25.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 6288 PWs) bands (ev): -0.6122 -0.6122 -0.3038 -0.3038 -0.2895 -0.2895 -0.0459 -0.0459 6.5406 6.5406 6.7800 6.7800 7.4509 7.4509 7.5248 7.5248 8.1751 8.1751 8.8139 8.8139 9.5518 9.5518 10.3588 10.3588 10.7747 10.7747 12.1389 12.1389 12.7785 12.7785 14.0280 14.0280 20.7674 20.7674 20.8408 20.8408 22.2611 22.2611 22.5864 22.5864 23.3895 23.3895 25.4249 25.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1027 ( 6274 PWs) bands (ev): -0.5647 -0.5647 -0.4434 -0.4434 -0.1673 -0.1673 -0.0783 -0.0783 6.6814 6.6814 6.7847 6.7847 7.2396 7.2396 7.6176 7.6176 8.2904 8.2904 8.7898 8.7898 9.2056 9.2056 9.9194 9.9194 11.5607 11.5607 12.4743 12.4743 13.0070 13.0070 13.3693 13.3693 19.9671 19.9671 20.1749 20.1749 23.2209 23.2209 24.0380 24.0380 24.8014 24.8014 25.2472 25.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.6376 ev ! total energy = -156.44228649 Ry Harris-Foulkes estimate = -156.44228649 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 51.17348468 Ry hartree contribution = 4.62357016 Ry xc contribution = -27.52553932 Ry ewald contribution = -184.71349596 Ry smearing contrib. (-TS) = -0.00030604 Ry convergence has been achieved in 8 iterations Writing output data file Cs.save init_run : 1.18s CPU 1.53s WALL ( 1 calls) electrons : 37.92s CPU 39.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.11s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.55s CPU 37.02s WALL ( 8 calls) sum_band : 2.30s CPU 2.34s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 544 calls) cegterg : 29.64s CPU 30.07s WALL ( 256 calls) Called by sum_band: Called by *egterg: h_psi : 20.86s CPU 21.24s WALL ( 1353 calls) g_psi : 0.05s CPU 0.06s WALL ( 1065 calls) cdiaghg : 6.51s CPU 6.75s WALL ( 1321 calls) cegterg:over : 1.23s CPU 1.11s WALL ( 1065 calls) cegterg:upda : 0.92s CPU 0.90s WALL ( 1065 calls) cegterg:last : 0.37s CPU 0.34s WALL ( 300 calls) cdiaghg:chol : 0.37s CPU 0.41s WALL ( 1321 calls) cdiaghg:inve : 0.18s CPU 0.21s WALL ( 1321 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 2642 calls) Called by h_psi: h_psi:vloc : 15.24s CPU 15.51s WALL ( 1353 calls) h_psi:vnl : 5.57s CPU 5.67s WALL ( 1353 calls) add_vuspsi : 3.59s CPU 3.65s WALL ( 1353 calls) General routines calbec : 1.97s CPU 2.02s WALL ( 1353 calls) fft : 0.03s CPU 0.03s WALL ( 149 calls) fftw : 16.56s CPU 16.75s WALL ( 174292 calls) Parallel routines fft_scatter : 6.33s CPU 6.27s WALL ( 174441 calls) PWSCF : 40.96s CPU 46.09s WALL This run was terminated on: 17:27:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=