Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:52 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 42 42 12 1098 1098 171 Max 43 43 13 1103 1103 175 Sum 1531 1531 439 39597 39597 6183 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 280.8876 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.351046 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 39597 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 292, 18) NL pseudopotentials 0.06 Mb ( 146, 28) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1099) G-vector shells 0.00 Mb ( 324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 292, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 9.99537, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 14.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.8 secs total energy = -44.91036243 Ry Harris-Foulkes estimate = -44.91421387 Ry estimated scf accuracy < 0.01130852 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -44.91265866 Ry Harris-Foulkes estimate = -44.91304367 Ry estimated scf accuracy < 0.00113588 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.2 total cpu time spent up to now is 11.3 secs total energy = -44.91296469 Ry Harris-Foulkes estimate = -44.91290484 Ry estimated scf accuracy < 0.00008736 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-07, avg # of iterations = 2.2 total cpu time spent up to now is 13.7 secs total energy = -44.91297716 Ry Harris-Foulkes estimate = -44.91297651 Ry estimated scf accuracy < 0.00000064 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 2.8 total cpu time spent up to now is 16.2 secs total energy = -44.91297749 Ry Harris-Foulkes estimate = -44.91297750 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 1.5 total cpu time spent up to now is 18.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -42.3897 -42.3897 -11.4426 -11.4426 1.6173 1.6173 2.1617 2.1617 2.1617 2.1617 6.9199 6.9199 12.4945 12.4945 12.4945 12.4945 12.4945 14.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 4969 PWs) bands (ev): -42.3896 -42.3896 -11.3794 -11.3794 1.2775 1.2775 1.8752 1.8752 2.1183 2.1183 7.4471 7.4471 11.7539 11.7539 12.3104 12.3104 12.3236 12.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 4939 PWs) bands (ev): -42.3892 -42.3892 -11.2193 -11.2193 0.2744 0.2744 1.6944 1.6944 2.0200 2.0200 7.9513 7.9513 11.1806 11.1806 11.1901 11.1901 11.7243 11.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 4958 PWs) bands (ev): -42.3889 -42.3889 -11.0472 -11.0472 -0.5861 -0.5861 1.5927 1.5927 1.9299 1.9299 7.7576 7.7576 10.3683 10.3683 10.3708 10.3708 12.9672 12.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4940 PWs) bands (ev): -42.3887 -42.3887 -10.9719 -10.9719 -0.9111 -0.9111 1.5557 1.5557 1.8946 1.8946 7.6062 7.6062 10.0891 10.0891 10.0893 10.0893 13.7380 13.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 4969 PWs) bands (ev): -42.3896 -42.3896 -11.3794 -11.3794 1.2775 1.2775 1.8752 1.8752 2.1183 2.1183 7.4471 7.4471 11.7539 11.7539 12.3104 12.3104 12.3236 12.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 4945 PWs) bands (ev): -42.3895 -42.3895 -11.3578 -11.3578 1.2788 1.2788 1.7781 1.7781 1.9625 1.9625 7.7201 7.7201 11.5255 11.5255 11.8062 11.8062 12.5375 12.5375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 4935 PWs) bands (ev): -42.3892 -42.3892 -11.2282 -11.2282 0.5500 0.5500 1.5278 1.5278 1.8286 1.8286 8.4656 8.4656 10.7318 10.7318 11.0030 11.0030 12.1507 12.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 4943 PWs) bands (ev): -42.3889 -42.3889 -11.0567 -11.0567 -0.3153 -0.3153 1.3704 1.3704 1.6840 1.6840 8.4793 8.4793 10.0894 10.0894 11.2220 11.2220 11.8419 11.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 4963 PWs) bands (ev): -42.3887 -42.3887 -10.9455 -10.9455 -0.7858 -0.7858 1.2327 1.2327 1.6463 1.6463 8.2380 8.2380 9.9469 9.9469 10.5676 10.5676 13.1928 13.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 4960 PWs) bands (ev): -42.3887 -42.3887 -10.9714 -10.9714 -0.6737 -0.6737 1.1632 1.1632 1.7570 1.7570 8.2620 8.2620 10.2604 10.2604 10.3814 10.3814 12.9371 12.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 4953 PWs) bands (ev): -42.3890 -42.3890 -11.1156 -11.1156 -0.0361 -0.0361 1.2532 1.2532 1.9231 1.9231 8.4534 8.4534 10.7209 10.7209 10.8798 10.8798 11.6617 11.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 4920 PWs) bands (ev): -42.3893 -42.3893 -11.2830 -11.2830 0.7877 0.7877 1.5548 1.5548 2.0464 2.0464 8.0837 8.0837 11.1935 11.1935 11.5672 11.5672 11.8100 11.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 4939 PWs) bands (ev): -42.3892 -42.3892 -11.2193 -11.2193 0.2744 0.2744 1.6944 1.6944 2.0200 2.0200 7.9513 7.9513 11.1806 11.1806 11.1901 11.1901 11.7243 11.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 4935 PWs) bands (ev): -42.3892 -42.3892 -11.2282 -11.2282 0.5500 0.5500 1.5278 1.5278 1.8286 1.8286 8.4656 8.4656 10.7318 10.7318 11.0030 11.0030 12.1507 12.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 4953 PWs) bands (ev): -42.3891 -42.3891 -11.1378 -11.1378 0.3411 0.3411 1.2502 1.2502 1.5272 1.5272 9.1420 9.1420 10.2302 10.2302 10.3494 10.3494 13.0020 13.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 4965 PWs) bands (ev): -42.3888 -42.3888 -10.9940 -10.9940 -0.2268 -0.2268 1.0059 1.0059 1.3187 1.3187 9.0081 9.0081 10.0353 10.0353 10.8154 10.8154 12.6871 12.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 4967 PWs) bands (ev): -42.3886 -42.3886 -10.8798 -10.8798 -0.5723 -0.5723 0.6301 0.6301 1.2807 1.2807 8.7873 8.7873 10.3570 10.3570 11.7312 11.7312 11.8426 11.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 4958 PWs) bands (ev): -42.3885 -42.3885 -10.8700 -10.8700 -0.5027 -0.5027 0.3256 0.3256 1.4541 1.4541 8.7874 8.7874 10.7500 10.7500 11.1446 11.1446 12.3651 12.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 4948 PWs) bands (ev): -42.3887 -42.3887 -10.9709 -10.9709 -0.2416 -0.2416 0.5170 0.5170 1.7182 1.7182 8.9218 8.9218 10.7496 10.7496 11.1426 11.1426 11.3147 11.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 4953 PWs) bands (ev): -42.3890 -42.3890 -11.1156 -11.1156 -0.0361 -0.0361 1.2532 1.2532 1.9231 1.9231 8.4534 8.4534 10.7209 10.7209 10.8798 10.8798 11.6617 11.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 4958 PWs) bands (ev): -42.3889 -42.3889 -11.0472 -11.0472 -0.5861 -0.5861 1.5927 1.5927 1.9299 1.9299 7.7576 7.7576 10.3683 10.3683 10.3708 10.3708 12.9672 12.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 4943 PWs) bands (ev): -42.3889 -42.3889 -11.0567 -11.0567 -0.3153 -0.3153 1.3704 1.3704 1.6840 1.6840 8.4793 8.4793 10.0894 10.0894 11.2220 11.2220 11.8419 11.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 4965 PWs) bands (ev): -42.3888 -42.3888 -10.9940 -10.9940 -0.2268 -0.2268 1.0059 1.0059 1.3187 1.3187 9.0081 9.0081 10.0353 10.0353 10.8154 10.8154 12.6871 12.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 4937 PWs) bands (ev): -42.3886 -42.3886 -10.8923 -10.8923 -0.5558 -0.5558 0.8603 0.8603 1.1420 1.1420 8.5277 8.5277 9.3838 9.3838 12.2239 12.2239 13.8465 13.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 4952 PWs) bands (ev): -42.3884 -42.3884 -10.8110 -10.8110 -0.7448 -0.7448 0.6212 0.6212 1.0183 1.0183 8.4736 8.4736 9.5851 9.5851 12.7404 12.7404 13.4465 13.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 4944 PWs) bands (ev): -42.3884 -42.3884 -10.8018 -10.8018 -0.5409 -0.5409 0.1457 0.1457 1.1508 1.1508 8.6224 8.6224 10.7051 10.7051 12.2733 12.2733 12.5754 12.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 4958 PWs) bands (ev): -42.3885 -42.3885 -10.8700 -10.8700 -0.5027 -0.5027 0.3256 0.3256 1.4541 1.4541 8.7874 8.7874 10.7500 10.7500 11.1446 11.1446 12.3651 12.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 4960 PWs) bands (ev): -42.3887 -42.3887 -10.9714 -10.9714 -0.6737 -0.6737 1.1632 1.1632 1.7570 1.7570 8.2620 8.2620 10.2604 10.2604 10.3814 10.3814 12.9371 12.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4940 PWs) bands (ev): -42.3887 -42.3887 -10.9719 -10.9719 -0.9111 -0.9111 1.5557 1.5557 1.8946 1.8946 7.6062 7.6062 10.0891 10.0891 10.0893 10.0893 13.7380 13.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 4963 PWs) bands (ev): -42.3887 -42.3887 -10.9455 -10.9455 -0.7858 -0.7858 1.2327 1.2327 1.6463 1.6463 8.2380 8.2380 9.9469 9.9469 10.5676 10.5676 13.1928 13.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 4967 PWs) bands (ev): -42.3886 -42.3886 -10.8798 -10.8798 -0.5723 -0.5723 0.6301 0.6301 1.2807 1.2807 8.7873 8.7873 10.3570 10.3571 11.7312 11.7312 11.8426 11.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 4952 PWs) bands (ev): -42.3884 -42.3884 -10.8110 -10.8110 -0.7448 -0.7448 0.6212 0.6212 1.0183 1.0183 8.4736 8.4736 9.5851 9.5851 12.7404 12.7404 13.4465 13.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4960 PWs) bands (ev): -42.3884 -42.3884 -10.7814 -10.7814 -0.9163 -0.9163 0.7144 0.7144 0.9941 0.9941 8.2191 8.2191 9.0957 9.0957 13.5754 13.5754 14.3909 14.3909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 4935 PWs) bands (ev): -42.3892 -42.3892 -11.2282 -11.2282 0.5500 0.5500 1.5278 1.5278 1.8286 1.8286 8.4656 8.4656 10.7318 10.7318 11.0030 11.0030 12.1507 12.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0000 ( 4920 PWs) bands (ev): -42.3893 -42.3893 -11.2830 -11.2830 0.7877 0.7877 1.5548 1.5548 2.0464 2.0464 8.0837 8.0837 11.1935 11.1935 11.5672 11.5672 11.8101 11.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 4954 PWs) bands (ev): -42.3890 -42.3890 -11.0906 -11.0906 0.0687 0.0687 1.0708 1.0708 1.6813 1.6813 9.1835 9.1835 10.1411 10.1411 10.5942 10.5942 12.1898 12.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 4961 PWs) bands (ev): -42.3887 -42.3887 -10.9445 -10.9445 -0.4249 -0.4249 0.7257 0.7257 1.5033 1.5033 9.1838 9.1838 9.9046 9.9046 11.1256 11.1256 12.0407 12.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 4974 PWs) bands (ev): -42.3886 -42.3886 -10.8812 -10.8812 -0.6386 -0.6386 0.6282 0.6282 1.4079 1.4079 9.0388 9.0388 9.8617 9.8617 11.1976 11.1976 12.6629 12.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 4943 PWs) bands (ev): -42.3889 -42.3889 -11.0567 -11.0567 -0.3153 -0.3153 1.3704 1.3704 1.6840 1.6840 8.4793 8.4793 10.0894 10.0894 11.2220 11.2220 11.8419 11.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 4953 PWs) bands (ev): -42.3890 -42.3890 -11.1156 -11.1156 -0.0361 -0.0361 1.2532 1.2532 1.9231 1.9231 8.4534 8.4534 10.7209 10.7209 10.8798 10.8798 11.6617 11.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 4954 PWs) bands (ev): -42.3890 -42.3890 -11.0906 -11.0906 0.0687 0.0687 1.0708 1.0708 1.6813 1.6813 9.1835 9.1835 10.1411 10.1411 10.5942 10.5942 12.1898 12.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 4965 PWs) bands (ev): -42.3888 -42.3888 -10.9940 -10.9940 -0.2268 -0.2268 1.0059 1.0059 1.3187 1.3187 9.0081 9.0081 10.0353 10.0353 10.8154 10.8154 12.6871 12.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 4973 PWs) bands (ev): -42.3886 -42.3886 -10.8785 -10.8785 -0.4975 -0.4975 0.6434 0.6434 1.1311 1.1311 9.0075 9.0075 10.0275 10.0275 11.1338 11.1338 13.0819 13.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 4966 PWs) bands (ev): -42.3884 -42.3884 -10.8139 -10.8139 -0.4847 -0.4847 0.2099 0.2099 1.0612 1.0612 9.1955 9.1955 10.6311 10.6311 11.2624 11.2624 12.4185 12.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 4965 PWs) bands (ev): -42.3885 -42.3885 -10.8423 -10.8423 -0.3202 -0.3202 0.0652 0.0652 1.2389 1.2389 9.4188 9.4188 10.3634 10.3634 11.4067 11.4067 12.0835 12.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 4961 PWs) bands (ev): -42.3887 -42.3887 -10.9445 -10.9445 -0.4249 -0.4249 0.7257 0.7257 1.5033 1.5033 9.1838 9.1838 9.9046 9.9046 11.1256 11.1256 12.0407 12.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 4963 PWs) bands (ev): -42.3887 -42.3887 -10.9455 -10.9455 -0.7858 -0.7858 1.2327 1.2327 1.6463 1.6463 8.2380 8.2380 9.9469 9.9469 10.5676 10.5676 13.1928 13.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 4960 PWs) bands (ev): -42.3887 -42.3887 -10.9714 -10.9714 -0.6737 -0.6737 1.1632 1.1632 1.7570 1.7570 8.2620 8.2620 10.2604 10.2604 10.3814 10.3814 12.9371 12.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 4961 PWs) bands (ev): -42.3887 -42.3887 -10.9445 -10.9445 -0.4249 -0.4249 0.7257 0.7257 1.5033 1.5033 9.1838 9.1838 9.9046 9.9046 11.1256 11.1256 12.0407 12.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 4973 PWs) bands (ev): -42.3886 -42.3886 -10.8785 -10.8785 -0.4975 -0.4975 0.6434 0.6434 1.1311 1.1311 9.0075 9.0075 10.0275 10.0275 11.1338 11.1338 13.0819 13.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 4952 PWs) bands (ev): -42.3884 -42.3884 -10.8110 -10.8110 -0.7448 -0.7448 0.6212 0.6212 1.0183 1.0183 8.4736 8.4736 9.5851 9.5851 12.7404 12.7404 13.4465 13.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 4962 PWs) bands (ev): -42.3884 -42.3884 -10.7838 -10.7838 -0.7235 -0.7235 0.4778 0.4778 0.8996 0.8996 8.7371 8.7371 9.8101 9.8101 12.5760 12.5760 12.9826 12.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 4966 PWs) bands (ev): -42.3884 -42.3884 -10.8139 -10.8139 -0.4847 -0.4847 0.2099 0.2099 1.0612 1.0612 9.1955 9.1955 10.6311 10.6311 11.2624 11.2624 12.4185 12.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 4974 PWs) bands (ev): -42.3886 -42.3886 -10.8812 -10.8812 -0.6386 -0.6386 0.6282 0.6282 1.4079 1.4079 9.0388 9.0388 9.8617 9.8617 11.1976 11.1976 12.6629 12.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 4967 PWs) bands (ev): -42.3886 -42.3886 -10.8798 -10.8798 -0.5723 -0.5723 0.6301 0.6301 1.2807 1.2807 8.7873 8.7873 10.3570 10.3570 11.7312 11.7312 11.8426 11.8426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 4961 PWs) bands (ev): -42.3887 -42.3887 -10.9445 -10.9445 -0.4249 -0.4249 0.7257 0.7257 1.5033 1.5033 9.1838 9.1838 9.9046 9.9046 11.1256 11.1256 12.0407 12.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 4948 PWs) bands (ev): -42.3887 -42.3887 -10.9709 -10.9709 -0.2416 -0.2416 0.5170 0.5170 1.7182 1.7182 8.9218 8.9218 10.7496 10.7496 11.1426 11.1426 11.3147 11.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 4966 PWs) bands (ev): -42.3884 -42.3884 -10.8139 -10.8139 -0.4847 -0.4847 0.2099 0.2099 1.0612 1.0612 9.1955 9.1955 10.6311 10.6311 11.2624 11.2624 12.4185 12.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 4988 PWs) bands (ev): -42.3884 -42.3884 -10.7861 -10.7861 -0.3114 -0.3114 -0.0345 -0.0345 0.8715 0.8715 9.9867 9.9867 10.5606 10.5606 11.3694 11.3694 11.5038 11.5038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 4958 PWs) bands (ev): -42.3885 -42.3885 -10.8700 -10.8700 -0.5027 -0.5027 0.3256 0.3256 1.4541 1.4541 8.7874 8.7874 10.7500 10.7500 11.1446 11.1446 12.3651 12.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 4974 PWs) bands (ev): -42.3886 -42.3886 -10.8812 -10.8812 -0.6386 -0.6386 0.6282 0.6282 1.4079 1.4079 9.0388 9.0388 9.8617 9.8617 11.1976 11.1976 12.6629 12.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 4965 PWs) bands (ev): -42.3885 -42.3885 -10.8423 -10.8423 -0.3202 -0.3202 0.0652 0.0652 1.2389 1.2389 9.4188 9.4188 10.3634 10.3634 11.4067 11.4067 12.0835 12.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 4966 PWs) bands (ev): -42.3884 -42.3884 -10.8139 -10.8139 -0.4847 -0.4847 0.2099 0.2099 1.0612 1.0612 9.1955 9.1955 10.6311 10.6311 11.2624 11.2624 12.4185 12.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 4944 PWs) bands (ev): -42.3884 -42.3884 -10.8018 -10.8018 -0.5409 -0.5409 0.1457 0.1457 1.1508 1.1508 8.6224 8.6224 10.7051 10.7051 12.2733 12.2733 12.5754 12.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7616 ev ! total energy = -44.91297750 Ry Harris-Foulkes estimate = -44.91297750 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.60486596 Ry hartree contribution = 7.06780058 Ry xc contribution = -12.39396780 Ry ewald contribution = -29.98194431 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file LiBr.save init_run : 0.76s CPU 0.86s WALL ( 1 calls) electrons : 14.63s CPU 16.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.69s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.50s CPU 14.39s WALL ( 7 calls) sum_band : 2.03s CPU 2.06s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.02s CPU 0.03s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 975 calls) cegterg : 12.18s CPU 12.39s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 455 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 9.66s CPU 9.76s WALL ( 1635 calls) s_psi : 0.07s CPU 0.08s WALL ( 1635 calls) g_psi : 0.02s CPU 0.02s WALL ( 1115 calls) cdiaghg : 2.30s CPU 2.35s WALL ( 1505 calls) cegterg:over : 0.18s CPU 0.22s WALL ( 1115 calls) cegterg:upda : 0.18s CPU 0.22s WALL ( 1115 calls) cegterg:last : 0.07s CPU 0.09s WALL ( 455 calls) cdiaghg:chol : 0.15s CPU 0.15s WALL ( 1505 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1505 calls) cdiaghg:para : 0.19s CPU 0.19s WALL ( 3010 calls) Called by h_psi: h_psi:vloc : 9.40s CPU 9.51s WALL ( 1635 calls) h_psi:vnl : 0.24s CPU 0.24s WALL ( 1635 calls) add_vuspsi : 0.11s CPU 0.09s WALL ( 1635 calls) General routines calbec : 0.18s CPU 0.18s WALL ( 2090 calls) fft : 0.02s CPU 0.03s WALL ( 135 calls) fftw : 10.62s CPU 10.71s WALL ( 101720 calls) Parallel routines fft_scatter : 3.81s CPU 3.76s WALL ( 101855 calls) PWSCF : 17.26s CPU 24.90s WALL This run was terminated on: 16: 3:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=