Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:22:30 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 10 10 3 278 278 45 Max 11 11 4 287 287 54 Sum 379 379 121 10125 10125 1785 bravais-lattice index = 14 lattice parameter (alat) = 5.5369 a.u. unit-cell volume = 240.3244 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 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)= 5.536897 celldm(2)= 1.000000 celldm(3)= 1.634812 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 1.634812 ) 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 0.611691 ) PseudoPot. # 1 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Ag 11.00 107.86820 Ag( 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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 ) ( 0.8174061 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1223382), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2446764), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1223382), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2446764), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1223382), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2446764), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1223382), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2446764), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1223382), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2446764), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1223382), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2446764), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1223382), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2446764), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1223382), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2446764), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1223382), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2446764), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1223382), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2446764), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1223382), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2446764), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1223382), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2446764), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 10125 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 68, 30) NL pseudopotentials 0.04 Mb ( 34, 68) Each V/rho on FFT grid 0.02 Mb ( 1152) Each G-vector array 0.00 Mb ( 283) G-vector shells 0.00 Mb ( 135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 68, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.14 Mb ( 1152, 8) Initial potential from superposition of free atoms starting charge 21.99920, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 11.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.25E-06, avg # of iterations = 6.9 total cpu time spent up to now is 4.8 secs total energy = -168.59222603 Ry Harris-Foulkes estimate = -168.59452238 Ry estimated scf accuracy < 0.00475646 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 2.3 total cpu time spent up to now is 6.0 secs total energy = -168.59319195 Ry Harris-Foulkes estimate = -168.59482780 Ry estimated scf accuracy < 0.00305515 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 7.1 secs total energy = -168.59392691 Ry Harris-Foulkes estimate = -168.59391695 Ry estimated scf accuracy < 0.00005683 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 2.4 total cpu time spent up to now is 8.1 secs total energy = -168.59393470 Ry Harris-Foulkes estimate = -168.59393459 Ry estimated scf accuracy < 0.00000035 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.2 total cpu time spent up to now is 9.5 secs total energy = -168.59393505 Ry Harris-Foulkes estimate = -168.59393523 Ry estimated scf accuracy < 0.00000037 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev): 4.6071 4.6071 5.9425 5.9425 7.2921 7.2921 7.3346 7.3346 7.4652 7.4652 7.7586 7.7586 7.9855 7.9855 8.0959 8.0959 8.2812 8.2812 8.9228 8.9228 9.1931 9.1931 11.7769 11.7769 15.4502 15.4502 28.2505 28.2505 29.7793 29.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1223 ( 1261 PWs) bands (ev): 4.9027 4.9027 5.9982 5.9982 7.2562 7.2562 7.2874 7.2874 7.4218 7.4218 7.6865 7.6865 7.8924 7.8924 8.2791 8.2791 8.4161 8.4161 8.9035 8.9035 9.1463 9.1463 10.2626 10.2626 17.4907 17.4907 27.8264 27.8264 29.0535 29.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2447 ( 1220 PWs) bands (ev): 5.6356 5.6356 6.0549 6.0549 7.2441 7.2441 7.3171 7.3171 7.3255 7.3255 7.6622 7.6622 7.7070 7.7070 8.2845 8.2845 8.5912 8.5912 8.7090 8.7090 8.8606 8.8606 8.9847 8.9847 21.0217 21.0217 24.8642 24.8642 28.4758 28.4758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1257 PWs) bands (ev): 4.9320 4.9320 6.1189 6.1189 7.1900 7.1900 7.4410 7.4410 7.4917 7.4917 7.8384 7.8384 8.0337 8.0337 8.0506 8.0506 8.1512 8.1512 8.5989 8.5989 9.1204 9.1204 12.6500 12.6500 15.5323 15.5323 26.2466 26.2466 28.1009 28.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1223 ( 1258 PWs) bands (ev): 5.2150 5.2150 6.1897 6.1897 7.1999 7.1999 7.3401 7.3401 7.4223 7.4223 7.7361 7.7361 7.9141 7.9141 8.2337 8.2337 8.3237 8.3237 8.5446 8.5446 9.0663 9.0663 11.0750 11.0750 17.7071 17.7071 26.4505 26.4505 28.2461 28.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2447 ( 1245 PWs) bands (ev): 5.9186 5.9186 6.2979 6.2979 7.1719 7.1719 7.2368 7.2368 7.3316 7.3316 7.6412 7.6412 7.7318 7.7318 8.0228 8.0228 8.5929 8.5929 8.7958 8.7958 8.8930 8.8930 9.4970 9.4970 21.2602 21.2602 25.1209 25.1209 27.0960 27.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1262 PWs) bands (ev): 5.7471 5.7471 6.3796 6.3796 7.1278 7.1278 7.2893 7.2893 7.4178 7.4178 7.8624 7.8624 8.0789 8.0789 8.1633 8.1633 8.3351 8.3351 8.4362 8.4362 9.1776 9.1776 14.4318 14.4318 15.8565 15.8565 22.1677 22.1677 25.7654 25.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1223 ( 1258 PWs) bands (ev): 5.9230 5.9230 6.4743 6.4743 7.0987 7.0987 7.2697 7.2697 7.3754 7.3754 7.8132 7.8132 8.0092 8.0092 8.2601 8.2601 8.4207 8.4207 8.5100 8.5100 9.1089 9.1089 12.3919 12.3919 18.4028 18.4028 22.4656 22.4656 26.1155 26.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2447 ( 1261 PWs) bands (ev): 6.3268 6.3268 6.6549 6.6549 6.8970 6.8970 7.0914 7.0914 7.5388 7.5388 7.7658 7.7658 7.9526 7.9526 8.1310 8.1310 8.6309 8.6309 8.8929 8.8929 9.1370 9.1370 10.4009 10.4009 21.9006 21.9006 23.3206 23.3206 24.6797 24.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1272 PWs) bands (ev): 6.1858 6.1858 6.3357 6.3357 6.6953 6.6953 7.3799 7.3799 7.7374 7.7374 7.8860 7.8860 7.9546 7.9546 8.7447 8.7447 8.8275 8.8275 9.1867 9.1867 9.3404 9.3404 16.4730 16.4730 16.6213 16.6213 18.3600 18.3600 23.8849 23.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1223 ( 1259 PWs) bands (ev): 6.1316 6.1316 6.3408 6.3408 6.9080 6.9080 7.1239 7.1239 7.6005 7.6005 7.9262 7.9262 8.5727 8.5727 8.7271 8.7271 8.8130 8.8130 9.1420 9.1420 9.2739 9.2739 13.8608 13.8608 18.6499 18.6499 19.5391 19.5391 23.0974 23.0974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2447 ( 1256 PWs) bands (ev): 6.1704 6.1704 6.4007 6.4007 6.7431 6.7431 6.9244 6.9244 7.9867 7.9867 8.2387 8.2387 8.3920 8.3920 8.6790 8.6790 8.9063 8.9063 9.0688 9.0688 9.9782 9.9782 11.6382 11.6382 19.5138 19.5138 20.7255 20.7255 23.4542 23.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1262 PWs) bands (ev): 6.0316 6.0316 6.3263 6.3263 6.3779 6.3779 7.3316 7.3316 7.7967 7.7967 8.0331 8.0331 8.3133 8.3133 9.0995 9.0995 9.1443 9.1443 9.3686 9.3686 11.3253 11.3253 14.5801 14.5801 18.2830 18.2830 18.6595 18.6595 21.8714 21.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1223 ( 1266 PWs) bands (ev): 6.0131 6.0131 6.1209 6.1209 6.7400 6.7400 7.0949 7.0949 7.5811 7.5811 8.1348 8.1348 8.8842 8.8842 8.9541 8.9541 9.1708 9.1708 9.3531 9.3531 11.3698 11.3698 14.2680 14.2680 16.8336 16.8336 18.9577 18.9577 22.3414 22.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2447 ( 1269 PWs) bands (ev): 5.9895 5.9895 6.1922 6.1922 6.6307 6.6307 6.7703 6.7703 7.9789 7.9789 8.4818 8.4818 8.6500 8.6500 9.0763 9.0763 9.2167 9.2167 9.3511 9.3511 11.8825 11.8825 13.0835 13.0835 16.6976 16.6976 17.6267 17.6267 24.6216 24.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1262 PWs) bands (ev): 5.5241 5.5241 6.3848 6.3848 7.0408 7.0408 7.3954 7.3954 7.4786 7.4786 7.7851 7.7851 7.9835 7.9835 8.1203 8.1203 8.3317 8.3317 8.4163 8.4163 9.1391 9.1391 13.9145 13.9145 15.7404 15.7404 24.2375 24.2375 24.4420 24.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1223 ( 1252 PWs) bands (ev): 5.7583 5.7583 6.4761 6.4761 7.0701 7.0701 7.2870 7.2870 7.3751 7.3751 7.7668 7.7668 7.9483 7.9483 8.1711 8.1711 8.4006 8.4006 8.4876 8.4876 9.0921 9.0921 12.0313 12.0313 18.1702 18.1702 24.5373 24.5373 24.7177 24.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9167 0.9167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2447 ( 1260 PWs) bands (ev): 6.3282 6.3282 6.6786 6.6786 6.9791 6.9791 7.1066 7.1066 7.2756 7.2756 7.5793 7.5793 7.9184 7.9184 8.0882 8.0882 8.6520 8.6520 8.8284 8.8284 9.0750 9.0750 10.1476 10.1476 21.7249 21.7249 25.3462 25.3462 25.4875 25.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1271 PWs) bands (ev): 6.3088 6.3088 6.4943 6.4943 6.9096 6.9096 7.1339 7.1339 7.4030 7.4030 7.7371 7.7371 8.0451 8.0451 8.3113 8.3113 8.6767 8.6767 9.0862 9.0862 9.2230 9.2230 15.7978 15.7978 16.3273 16.3273 20.3089 20.3089 22.6510 22.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1223 ( 1265 PWs) bands (ev): 6.3072 6.3072 6.5910 6.5910 6.8911 6.8911 7.1558 7.1558 7.3996 7.3996 7.8430 7.8430 8.0149 8.0149 8.4092 8.4092 8.7784 8.7784 8.8689 8.8689 9.3362 9.3362 13.3797 13.3797 19.1477 19.1477 20.6493 20.6493 22.9944 22.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2447 ( 1267 PWs) bands (ev): 6.4046 6.4046 6.6362 6.6362 6.8551 6.8551 7.1442 7.1442 7.5418 7.5418 7.7635 7.7635 8.0572 8.0572 8.3946 8.3946 8.9047 8.9047 9.0078 9.0078 9.7517 9.7517 11.2276 11.2276 21.4719 21.4719 22.3355 22.3355 23.3116 23.3116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1264 PWs) bands (ev): 6.2635 6.2635 6.4817 6.4817 6.5129 6.5129 7.3141 7.3141 7.7444 7.7444 7.9024 7.9024 7.9812 7.9812 8.8042 8.8042 9.0698 9.0698 9.2283 9.2283 10.6426 10.6426 16.3482 16.3482 17.7965 17.7965 17.9857 17.9857 21.3825 21.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1223 ( 1266 PWs) bands (ev): 6.1950 6.1950 6.3676 6.3676 6.8632 6.8632 7.0683 7.0683 7.5106 7.5106 8.0358 8.0358 8.4616 8.4616 8.7464 8.7464 8.9733 8.9733 9.2260 9.2260 10.7626 10.7626 14.8716 14.8716 17.2674 17.2674 20.0773 20.0773 21.7023 21.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2447 ( 1267 PWs) bands (ev): 6.1842 6.1842 6.4199 6.4199 6.7089 6.7089 6.9525 6.9525 7.7996 7.7996 8.2269 8.2269 8.4468 8.4468 8.5902 8.5902 9.0669 9.0669 9.2823 9.2823 11.3857 11.3857 12.8255 12.8255 18.0412 18.0412 19.2992 19.2992 22.8736 22.8736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1274 PWs) bands (ev): 6.1636 6.1636 6.3534 6.3534 6.4672 6.4672 7.2991 7.2991 7.7531 7.7531 8.0373 8.0373 8.1401 8.1401 9.0693 9.0693 9.1470 9.1470 9.3151 9.3151 12.6366 12.6366 13.7484 13.7484 19.0522 19.0522 19.5134 19.5134 20.7914 20.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1223 ( 1273 PWs) bands (ev): 6.1034 6.1034 6.2507 6.2507 6.8144 6.8144 7.0854 7.0854 7.4411 7.4411 8.1956 8.1956 8.6064 8.6064 8.9053 8.9053 9.1319 9.1319 9.3184 9.3184 12.7739 12.7739 13.7473 13.7473 17.8893 17.8893 18.0944 18.0944 21.3291 21.3291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2447 ( 1269 PWs) bands (ev): 6.0919 6.0919 6.3293 6.3293 6.6579 6.6579 6.8670 6.8670 7.7695 7.7695 8.3518 8.3518 8.6508 8.6508 8.8726 8.8726 9.1328 9.1328 9.2918 9.2918 13.2124 13.2124 13.6450 13.6450 16.6948 16.6948 16.7904 16.7904 22.4769 22.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1264 PWs) bands (ev): 6.5825 6.5825 6.6126 6.6126 6.7665 6.7665 7.1174 7.1174 7.3736 7.3736 7.8093 7.8093 7.9652 7.9652 8.4481 8.4481 9.1091 9.1091 9.1243 9.1243 10.5626 10.5626 17.3499 17.3499 17.7408 17.7408 18.6844 18.6844 19.1596 19.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1223 ( 1272 PWs) bands (ev): 6.5038 6.5038 6.6428 6.6428 6.8442 6.8442 6.9868 6.9868 7.6266 7.6266 7.7378 7.7378 7.9987 7.9987 8.5561 8.5561 8.8822 8.8822 9.2119 9.2119 10.7291 10.7291 14.9194 14.9194 19.0240 19.0240 19.4863 19.4863 20.4824 20.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2447 ( 1272 PWs) bands (ev): 6.4687 6.4687 6.5109 6.5109 6.9821 6.9821 7.2385 7.2385 7.5007 7.5007 7.7393 7.7393 8.0279 8.0279 8.3638 8.3638 9.0710 9.0710 9.2874 9.2874 11.3582 11.3582 12.7877 12.7877 20.0091 20.0091 20.4042 20.4042 21.5700 21.5700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1272 PWs) bands (ev): 6.4045 6.4045 6.5671 6.5671 6.7641 6.7641 7.2492 7.2492 7.5463 7.5463 7.7351 7.7351 8.1007 8.1007 8.7855 8.7855 9.0718 9.0718 9.2077 9.2077 12.6511 12.6511 15.4721 15.4721 18.0885 18.0885 19.3173 19.3173 19.8733 19.8733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1223 ( 1276 PWs) bands (ev): 6.3689 6.3689 6.6494 6.6494 6.8709 6.8709 7.0501 7.0501 7.4530 7.4530 7.9241 7.9241 8.1848 8.1848 8.7864 8.7864 8.8849 8.8849 9.2490 9.2490 12.8816 12.8816 15.5338 15.5338 17.5020 17.5020 18.4953 18.4953 20.0347 20.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2447 ( 1281 PWs) bands (ev): 6.4033 6.4033 6.6068 6.6068 6.8818 6.8818 7.1104 7.1104 7.4898 7.4898 7.9333 7.9333 8.2453 8.2453 8.4422 8.4422 9.0602 9.0602 9.2532 9.2532 13.5823 13.5823 14.7521 14.7521 17.2108 17.2108 18.3922 18.3922 19.5268 19.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1266 PWs) bands (ev): 6.3809 6.3809 6.7958 6.7958 6.9454 6.9454 7.1669 7.1669 7.3984 7.3984 7.6138 7.6138 8.2438 8.2438 8.8248 8.8248 9.0431 9.0431 9.0497 9.0497 15.0983 15.0983 15.1559 15.1559 15.1808 15.1808 21.0679 21.0679 21.8144 21.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1223 ( 1278 PWs) bands (ev): 6.5177 6.5177 6.7773 6.7773 6.7951 6.7951 7.1841 7.1841 7.5601 7.5601 7.5717 7.5717 8.1910 8.1910 8.7626 8.7626 8.9764 8.9764 9.0525 9.0525 15.3055 15.3055 15.3721 15.3721 15.6414 15.6414 19.7153 19.7153 19.7605 19.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2447 ( 1284 PWs) bands (ev): 6.6413 6.6413 6.7387 6.7387 6.8552 6.8552 7.1694 7.1694 7.4976 7.4976 7.7652 7.7652 8.0418 8.0418 8.3954 8.3954 9.0655 9.0655 9.1219 9.1219 15.8474 15.8474 15.9479 15.9479 16.7935 16.7935 18.0238 18.0238 18.0712 18.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0639 ev ! total energy = -168.59393512 Ry Harris-Foulkes estimate = -168.59393512 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -12.68111212 Ry hartree contribution = 30.38492976 Ry xc contribution = -44.65903015 Ry ewald contribution = -141.63870562 Ry smearing contrib. (-TS) = -0.00001700 Ry convergence has been achieved in 6 iterations Writing output data file Ag.save init_run : 0.40s CPU 0.43s WALL ( 1 calls) electrons : 8.70s CPU 9.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.34s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 7.40s CPU 7.70s WALL ( 7 calls) sum_band : 1.15s CPU 1.19s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.15s CPU 0.15s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 540 calls) cegterg : 7.23s CPU 7.43s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.50s WALL ( 252 calls) addusdens : 0.02s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 3.86s CPU 4.16s WALL ( 1115 calls) s_psi : 0.19s CPU 0.19s WALL ( 1115 calls) g_psi : 0.00s CPU 0.01s WALL ( 827 calls) cdiaghg : 2.95s CPU 2.83s WALL ( 1043 calls) cegterg:over : 0.18s CPU 0.19s WALL ( 827 calls) cegterg:upda : 0.11s CPU 0.13s WALL ( 827 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 281 calls) cdiaghg:chol : 0.13s CPU 0.15s WALL ( 1043 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1043 calls) cdiaghg:para : 0.17s CPU 0.19s WALL ( 2086 calls) Called by h_psi: h_psi:vloc : 3.50s CPU 3.70s WALL ( 1115 calls) h_psi:vnl : 0.36s CPU 0.45s WALL ( 1115 calls) add_vuspsi : 0.24s CPU 0.27s WALL ( 1115 calls) General routines calbec : 0.15s CPU 0.23s WALL ( 1367 calls) fft : 0.00s CPU 0.01s WALL ( 135 calls) fftw : 3.86s CPU 4.07s WALL ( 108480 calls) Parallel routines fft_scatter : 1.98s CPU 2.12s WALL ( 108615 calls) PWSCF : 10.57s CPU 11.93s WALL This run was terminated on: 18:22:42 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=