Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:18: 5 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 23 19 5 452 329 55 Max 24 20 6 456 339 59 Sum 847 685 211 16361 12039 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.4112 a.u. unit-cell volume = 287.8370 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 7.411177 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 PseudoPot. # 2 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 Cl 7.00 35.45300 Cl( 1.00) Ag 11.00 107.86820 Ag( 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: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 12039 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 92, 26) NL pseudopotentials 0.05 Mb ( 46, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 456) G-vector shells 0.00 Mb ( 154) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 92, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 17.99960, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 21.4 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 ethr = 2.02E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.2 secs total energy = -118.94905062 Ry Harris-Foulkes estimate = -118.96990615 Ry estimated scf accuracy < 0.03476889 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.9 secs total energy = -118.95711089 Ry Harris-Foulkes estimate = -118.96449969 Ry estimated scf accuracy < 0.01251561 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-05, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs total energy = -118.96025300 Ry Harris-Foulkes estimate = -118.96066739 Ry estimated scf accuracy < 0.00090096 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 2.1 total cpu time spent up to now is 11.1 secs total energy = -118.96047935 Ry Harris-Foulkes estimate = -118.96048543 Ry estimated scf accuracy < 0.00006549 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -118.96048742 Ry Harris-Foulkes estimate = -118.96048748 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 3.2 total cpu time spent up to now is 14.5 secs total energy = -118.96048773 Ry Harris-Foulkes estimate = -118.96048782 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -8.8366 -8.8366 3.5974 3.5974 3.5974 3.5974 3.9030 3.9030 4.0497 4.0497 4.0497 4.0497 4.1115 4.1115 4.1372 4.1372 4.1372 4.1372 7.2130 7.2130 16.9896 16.9896 16.9897 16.9897 17.0634 17.0634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1495 PWs) bands (ev): -8.7766 -8.7766 3.1427 3.1427 3.1586 3.1586 3.2365 3.2365 3.8858 3.8858 3.9522 3.9522 4.2894 4.2894 4.7937 4.7937 4.8217 4.8217 7.9267 7.9267 15.7255 15.7255 16.6714 16.6714 16.7571 16.7571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1507 PWs) bands (ev): -8.6256 -8.6256 2.1329 2.1329 2.6126 2.6126 2.6645 2.6645 3.9887 3.9887 4.0619 4.0619 4.4471 4.4471 5.5380 5.5380 5.5775 5.5775 9.2423 9.2423 14.0970 14.0970 15.3352 15.3352 15.5433 15.5433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1504 PWs) bands (ev): -8.4650 -8.4650 1.3552 1.3552 2.2538 2.2538 2.3003 2.3003 4.1227 4.1227 4.1861 4.1861 4.6111 4.6111 6.1114 6.1114 6.1538 6.1538 10.2564 10.2564 13.0797 13.0797 14.2296 14.2296 14.4513 14.4513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1502 PWs) bands (ev): -8.3953 -8.3953 1.0692 1.0692 2.1300 2.1300 2.1751 2.1751 4.1825 4.1825 4.2394 4.2394 4.6875 4.6875 6.3341 6.3341 6.3768 6.3768 10.5379 10.5379 12.8493 12.8493 13.8150 13.8150 14.0401 14.0401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1495 PWs) bands (ev): -8.7766 -8.7766 3.1427 3.1427 3.1586 3.1586 3.2365 3.2365 3.8858 3.8858 3.9522 3.9522 4.2894 4.2894 4.7937 4.7937 4.8217 4.8217 7.9267 7.9267 15.7255 15.7255 16.6714 16.6714 16.7571 16.7571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1491 PWs) bands (ev): -8.7588 -8.7588 2.6689 2.6689 3.4363 3.4363 3.4921 3.4921 3.7567 3.7567 4.1276 4.1276 4.2732 4.2732 4.5011 4.5011 4.8432 4.8432 8.2129 8.2129 16.0530 16.0530 16.1171 16.1171 16.5594 16.5594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1509 PWs) bands (ev): -8.6437 -8.6437 2.1043 2.1043 2.9396 2.9396 3.0118 3.0118 3.8500 3.8500 4.1001 4.1001 4.4591 4.4591 4.8953 4.8953 5.4029 5.4029 9.2934 9.2934 14.2893 14.2893 15.1104 15.1104 16.0467 16.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1497 PWs) bands (ev): -8.4917 -8.4917 1.5816 1.5816 2.3678 2.3678 2.5308 2.5308 4.0013 4.0013 4.1920 4.1920 4.5775 4.5775 5.5244 5.5244 5.9197 5.9197 10.3524 10.3524 12.8563 12.8563 14.4642 14.4642 15.1249 15.1249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1516 PWs) bands (ev): -8.3931 -8.3931 1.2464 1.2464 2.1597 2.1597 2.2478 2.2478 4.1362 4.1362 4.2301 4.2301 4.6582 4.6582 5.9936 5.9936 6.0814 6.0814 11.0059 11.0059 12.0989 12.0989 14.2645 14.2645 14.4588 14.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1508 PWs) bands (ev): -8.4135 -8.4135 1.3008 1.3008 2.1836 2.1836 2.3021 2.3021 4.1276 4.1276 4.2165 4.2165 4.6442 4.6442 5.6745 5.6745 6.3199 6.3199 10.9643 10.9643 12.2994 12.2994 14.2007 14.2007 14.3903 14.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1516 PWs) bands (ev): -8.5389 -8.5389 1.7466 1.7466 2.3575 2.3575 2.7156 2.7156 4.0052 4.0052 4.1566 4.1566 4.5597 4.5597 5.1212 5.1212 6.1221 6.1221 10.0817 10.0817 13.4302 13.4302 14.5497 14.5497 14.9192 14.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1498 PWs) bands (ev): -8.6883 -8.6883 2.4330 2.4330 2.7217 2.7217 3.2051 3.2051 3.9100 3.9100 4.0631 4.0631 4.5428 4.5428 4.5651 4.5651 5.5420 5.5420 8.8317 8.8317 15.0438 15.0438 15.2148 15.2148 16.1565 16.1565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1507 PWs) bands (ev): -8.6256 -8.6256 2.1329 2.1329 2.6126 2.6126 2.6645 2.6645 3.9887 3.9887 4.0619 4.0619 4.4471 4.4471 5.5380 5.5380 5.5775 5.5775 9.2423 9.2423 14.0970 14.0970 15.3352 15.3352 15.5433 15.5433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1509 PWs) bands (ev): -8.6437 -8.6437 2.1043 2.1043 2.9396 2.9396 3.0118 3.0118 3.8500 3.8500 4.1001 4.1001 4.4591 4.4591 4.8953 4.8953 5.4029 5.4029 9.2934 9.2934 14.2893 14.2893 15.1104 15.1104 16.0467 16.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1491 PWs) bands (ev): -8.5837 -8.5837 1.8468 1.8468 3.1990 3.1990 3.3010 3.3010 3.6307 3.6307 4.1364 4.1364 4.4209 4.4209 4.7114 4.7114 5.0742 5.0742 9.7360 9.7360 13.6739 13.6739 15.0493 15.0493 16.3528 16.3528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1517 PWs) bands (ev): -8.4780 -8.4780 1.6941 1.6941 2.8022 2.8022 2.9094 2.9094 3.7839 3.7839 4.2014 4.2014 4.5321 4.5321 4.8557 4.8557 5.3099 5.3099 9.9399 9.9399 13.3241 13.3241 14.5239 14.5239 16.2277 16.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1515 PWs) bands (ev): -8.3873 -8.3873 1.6681 1.6681 2.2791 2.2791 2.5080 2.5080 3.9736 3.9736 4.2266 4.2266 4.6020 4.6020 5.3223 5.3223 5.4231 5.4231 10.2922 10.2922 12.8761 12.8761 14.4681 14.4681 15.5780 15.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1515 PWs) bands (ev): -8.3675 -8.3675 1.5601 1.5601 2.2544 2.2544 2.2820 2.2820 4.1025 4.1025 4.1965 4.1965 4.6385 4.6385 5.0730 5.0730 5.9793 5.9793 11.0613 11.0613 12.3215 12.3215 14.2502 14.2502 14.9704 14.9704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1522 PWs) bands (ev): -8.4316 -8.4316 1.5256 1.5256 2.2237 2.2237 2.5677 2.5677 4.0565 4.0565 4.2219 4.2219 4.7289 4.7289 4.7832 4.7832 6.2849 6.2849 11.2667 11.2667 12.2840 12.2840 14.0642 14.0642 14.7005 14.7005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1516 PWs) bands (ev): -8.5389 -8.5389 1.7466 1.7466 2.3575 2.3575 2.7156 2.7156 4.0052 4.0052 4.1566 4.1566 4.5597 4.5597 5.1212 5.1212 6.1221 6.1221 10.0817 10.0817 13.4302 13.4302 14.5497 14.5497 14.9192 14.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1504 PWs) bands (ev): -8.4650 -8.4650 1.3552 1.3552 2.2538 2.2538 2.3003 2.3003 4.1227 4.1227 4.1861 4.1861 4.6111 4.6111 6.1114 6.1114 6.1538 6.1538 10.2564 10.2564 13.0797 13.0797 14.2296 14.2296 14.4513 14.4513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1497 PWs) bands (ev): -8.4917 -8.4917 1.5816 1.5816 2.3678 2.3678 2.5308 2.5308 4.0013 4.0013 4.1920 4.1920 4.5775 4.5775 5.5244 5.5244 5.9197 5.9197 10.3524 10.3524 12.8563 12.8563 14.4642 14.4642 15.1249 15.1249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1517 PWs) bands (ev): -8.4780 -8.4780 1.6941 1.6941 2.8022 2.8022 2.9094 2.9094 3.7839 3.7839 4.2014 4.2014 4.5321 4.5321 4.8557 4.8557 5.3099 5.3099 9.9399 9.9399 13.3241 13.3241 14.5239 14.5239 16.2277 16.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1524 PWs) bands (ev): -8.4320 -8.4320 1.7691 1.7691 3.1649 3.1649 3.2680 3.2680 3.5249 3.5249 4.1611 4.1611 4.2726 4.2726 4.6528 4.6528 4.9135 4.9135 9.2098 9.2098 14.2009 14.2009 14.4698 14.4698 17.0073 17.0073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1522 PWs) bands (ev): -8.3807 -8.3807 1.9282 1.9282 2.7647 2.7647 2.9157 2.9157 3.7523 3.7523 4.1651 4.1651 4.4796 4.4796 4.7060 4.7060 4.8437 4.8437 9.1633 9.1633 14.1164 14.1164 14.6062 14.6062 16.9922 16.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1514 PWs) bands (ev): -8.3539 -8.3539 2.0928 2.0928 2.1350 2.1350 2.5225 2.5225 3.9648 3.9648 4.1706 4.1706 4.5922 4.5922 4.8085 4.8085 5.3278 5.3278 9.9131 9.9131 13.5525 13.5525 14.4367 14.4367 16.0648 16.0648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1515 PWs) bands (ev): -8.3675 -8.3675 1.5601 1.5601 2.2544 2.2544 2.2820 2.2820 4.1025 4.1025 4.1965 4.1965 4.6385 4.6385 5.0730 5.0730 5.9793 5.9793 11.0613 11.0613 12.3215 12.3215 14.2502 14.2502 14.9704 14.9704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1508 PWs) bands (ev): -8.4135 -8.4135 1.3008 1.3008 2.1836 2.1836 2.3021 2.3021 4.1276 4.1276 4.2165 4.2165 4.6442 4.6442 5.6745 5.6745 6.3199 6.3199 10.9643 10.9643 12.2994 12.2994 14.2007 14.2007 14.3903 14.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1502 PWs) bands (ev): -8.3953 -8.3953 1.0692 1.0692 2.1300 2.1300 2.1751 2.1751 4.1825 4.1825 4.2394 4.2394 4.6875 4.6875 6.3341 6.3341 6.3768 6.3768 10.5379 10.5379 12.8493 12.8493 13.8150 13.8150 14.0401 14.0401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1516 PWs) bands (ev): -8.3931 -8.3931 1.2464 1.2464 2.1597 2.1597 2.2478 2.2478 4.1362 4.1362 4.2301 4.2301 4.6582 4.6582 5.9936 5.9936 6.0814 6.0814 11.0059 11.0059 12.0989 12.0989 14.2645 14.2645 14.4588 14.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1515 PWs) bands (ev): -8.3873 -8.3873 1.6681 1.6681 2.2791 2.2791 2.5080 2.5080 3.9736 3.9736 4.2266 4.2266 4.6020 4.6020 5.3223 5.3223 5.4231 5.4231 10.2922 10.2922 12.8761 12.8761 14.4681 14.4681 15.5780 15.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1522 PWs) bands (ev): -8.3807 -8.3807 1.9282 1.9282 2.7647 2.7647 2.9157 2.9157 3.7523 3.7523 4.1651 4.1651 4.4796 4.4796 4.7060 4.7060 4.8437 4.8437 9.1633 9.1633 14.1164 14.1164 14.6062 14.6062 16.9922 16.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1524 PWs) bands (ev): -8.3777 -8.3777 1.9826 1.9826 3.2065 3.2065 3.3103 3.3103 3.4676 3.4676 4.0751 4.0751 4.1685 4.1685 4.5704 4.5704 4.6702 4.6702 8.6835 8.6835 14.2843 14.2843 14.9542 14.9542 17.6691 17.6691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1509 PWs) bands (ev): -8.6437 -8.6437 2.1043 2.1043 2.9396 2.9396 3.0118 3.0118 3.8500 3.8500 4.1001 4.1001 4.4591 4.4591 4.8953 4.8953 5.4029 5.4029 9.2934 9.2934 14.2893 14.2893 15.1104 15.1104 16.0467 16.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1498 PWs) bands (ev): -8.6883 -8.6883 2.4330 2.4330 2.7217 2.7217 3.2051 3.2051 3.9100 3.9100 4.0631 4.0631 4.5428 4.5428 4.5651 4.5651 5.5420 5.5420 8.8317 8.8317 15.0438 15.0438 15.2148 15.2148 16.1565 16.1565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1520 PWs) bands (ev): -8.5333 -8.5333 1.7530 1.7530 2.5575 2.5575 2.9252 2.9252 3.9110 3.9110 4.1788 4.1788 4.6084 4.6084 4.7359 4.7359 5.7939 5.7939 10.1573 10.1573 13.2654 13.2654 14.4573 14.4573 15.6632 15.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1514 PWs) bands (ev): -8.4185 -8.4185 1.5461 1.5461 2.2671 2.2671 2.5260 2.5260 4.0299 4.0299 4.2206 4.2206 4.6234 4.6234 5.0777 5.0777 5.9814 5.9814 10.8871 10.8871 12.4261 12.4261 14.2453 14.2453 15.0722 15.0722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1530 PWs) bands (ev): -8.3696 -8.3696 1.4848 1.4848 2.2153 2.2153 2.2721 2.2721 4.1132 4.1132 4.2080 4.2080 4.6306 4.6306 5.3873 5.3873 5.8792 5.8792 11.2705 11.2705 11.9802 11.9802 14.3734 14.3734 14.8011 14.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1497 PWs) bands (ev): -8.4917 -8.4917 1.5816 1.5816 2.3678 2.3678 2.5308 2.5308 4.0013 4.0013 4.1920 4.1920 4.5775 4.5775 5.5244 5.5244 5.9197 5.9197 10.3524 10.3524 12.8563 12.8563 14.4642 14.4643 15.1249 15.1249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1516 PWs) bands (ev): -8.5389 -8.5389 1.7466 1.7466 2.3575 2.3575 2.7156 2.7156 4.0052 4.0052 4.1566 4.1566 4.5597 4.5597 5.1212 5.1212 6.1221 6.1221 10.0817 10.0817 13.4302 13.4302 14.5497 14.5497 14.9192 14.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1520 PWs) bands (ev): -8.5333 -8.5333 1.7530 1.7530 2.5575 2.5575 2.9252 2.9252 3.9110 3.9110 4.1788 4.1788 4.6084 4.6084 4.7359 4.7359 5.7939 5.7939 10.1573 10.1573 13.2654 13.2654 14.4573 14.4573 15.6632 15.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1517 PWs) bands (ev): -8.4780 -8.4780 1.6941 1.6941 2.8022 2.8022 2.9094 2.9094 3.7839 3.7839 4.2014 4.2014 4.5321 4.5321 4.8557 4.8557 5.3099 5.3099 9.9399 9.9399 13.3241 13.3241 14.5239 14.5239 16.2277 16.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1527 PWs) bands (ev): -8.4048 -8.4048 1.7634 1.7634 2.5421 2.5421 2.7974 2.7974 3.9071 3.9071 4.1932 4.1932 4.5469 4.5469 4.7106 4.7106 5.3339 5.3339 9.8384 9.8384 13.6680 13.6680 14.2035 14.2035 16.1139 16.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1519 PWs) bands (ev): -8.3564 -8.3564 1.9247 1.9247 2.2448 2.2448 2.4741 2.4741 4.0251 4.0251 4.1904 4.1904 4.5819 4.5819 4.8315 4.8315 5.3432 5.3432 10.3008 10.3008 13.4046 13.4046 14.3161 14.3161 15.3176 15.3176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1525 PWs) bands (ev): -8.3621 -8.3621 1.7316 1.7316 2.2764 2.2764 2.3740 2.3740 4.0822 4.0822 4.1922 4.1922 4.6446 4.6446 4.7829 4.7829 5.7105 5.7105 10.8936 10.8936 12.7844 12.7844 14.1125 14.1125 15.1145 15.1145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1514 PWs) bands (ev): -8.4185 -8.4185 1.5461 1.5461 2.2671 2.2671 2.5260 2.5260 4.0299 4.0299 4.2206 4.2206 4.6234 4.6234 5.0777 5.0777 5.9814 5.9814 10.8871 10.8871 12.4261 12.4261 14.2453 14.2453 15.0722 15.0722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1516 PWs) bands (ev): -8.3931 -8.3931 1.2464 1.2464 2.1597 2.1597 2.2478 2.2478 4.1362 4.1362 4.2301 4.2301 4.6582 4.6582 5.9936 5.9936 6.0814 6.0814 11.0059 11.0059 12.0989 12.0989 14.2645 14.2645 14.4588 14.4588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1508 PWs) bands (ev): -8.4135 -8.4135 1.3008 1.3008 2.1836 2.1836 2.3021 2.3021 4.1276 4.1276 4.2165 4.2165 4.6442 4.6442 5.6745 5.6745 6.3199 6.3199 10.9643 10.9643 12.2994 12.2994 14.2007 14.2007 14.3903 14.3903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1514 PWs) bands (ev): -8.4185 -8.4185 1.5461 1.5461 2.2671 2.2671 2.5260 2.5260 4.0299 4.0299 4.2206 4.2206 4.6234 4.6234 5.0777 5.0777 5.9814 5.9814 10.8871 10.8871 12.4261 12.4261 14.2453 14.2453 15.0722 15.0722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1527 PWs) bands (ev): -8.4048 -8.4048 1.7634 1.7634 2.5421 2.5421 2.7974 2.7974 3.9071 3.9071 4.1932 4.1932 4.5469 4.5469 4.7106 4.7106 5.3339 5.3339 9.8384 9.8384 13.6680 13.6680 14.2035 14.2035 16.1139 16.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1522 PWs) bands (ev): -8.3807 -8.3807 1.9282 1.9282 2.7647 2.7647 2.9157 2.9157 3.7523 3.7523 4.1651 4.1651 4.4796 4.4796 4.7060 4.7060 4.8437 4.8437 9.1633 9.1633 14.1164 14.1164 14.6062 14.6062 16.9922 16.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1520 PWs) bands (ev): -8.3608 -8.3608 2.0606 2.0606 2.5257 2.5257 2.7733 2.7733 3.9231 3.9231 4.1121 4.1121 4.4908 4.4908 4.6087 4.6087 4.9441 4.9441 9.4020 9.4020 14.1282 14.1282 14.6540 14.6540 16.0371 16.0371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1519 PWs) bands (ev): -8.3564 -8.3564 1.9247 1.9247 2.2448 2.2448 2.4741 2.4741 4.0251 4.0251 4.1904 4.1904 4.5819 4.5819 4.8315 4.8315 5.3432 5.3432 10.3008 10.3008 13.4046 13.4046 14.3161 14.3161 15.3176 15.3176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1530 PWs) bands (ev): -8.3696 -8.3696 1.4848 1.4848 2.2153 2.2153 2.2721 2.2721 4.1132 4.1132 4.2080 4.2080 4.6306 4.6306 5.3873 5.3873 5.8792 5.8792 11.2705 11.2705 11.9802 11.9802 14.3734 14.3734 14.8010 14.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1515 PWs) bands (ev): -8.3873 -8.3873 1.6681 1.6681 2.2791 2.2791 2.5080 2.5080 3.9736 3.9736 4.2266 4.2266 4.6020 4.6020 5.3223 5.3223 5.4231 5.4231 10.2922 10.2922 12.8761 12.8761 14.4681 14.4681 15.5780 15.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1514 PWs) bands (ev): -8.4185 -8.4185 1.5461 1.5461 2.2671 2.2671 2.5260 2.5260 4.0299 4.0299 4.2206 4.2206 4.6234 4.6234 5.0777 5.0777 5.9814 5.9814 10.8871 10.8871 12.4261 12.4261 14.2453 14.2453 15.0722 15.0722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1522 PWs) bands (ev): -8.4316 -8.4316 1.5256 1.5256 2.2237 2.2237 2.5677 2.5677 4.0565 4.0565 4.2219 4.2219 4.7289 4.7289 4.7832 4.7832 6.2849 6.2849 11.2667 11.2667 12.2840 12.2840 14.0642 14.0642 14.7005 14.7005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1519 PWs) bands (ev): -8.3564 -8.3564 1.9247 1.9247 2.2448 2.2448 2.4741 2.4741 4.0251 4.0251 4.1904 4.1904 4.5819 4.5819 4.8315 4.8315 5.3432 5.3432 10.3008 10.3008 13.4046 13.4046 14.3161 14.3161 15.3176 15.3176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1540 PWs) bands (ev): -8.3437 -8.3437 2.1098 2.1098 2.2986 2.2986 2.3399 2.3399 4.0506 4.0506 4.2154 4.2154 4.5631 4.5631 4.6163 4.6163 5.2054 5.2054 10.5033 10.5033 14.1091 14.1091 14.2061 14.2061 14.3452 14.3452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1515 PWs) bands (ev): -8.3675 -8.3675 1.5601 1.5601 2.2544 2.2544 2.2820 2.2820 4.1025 4.1025 4.1965 4.1965 4.6385 4.6385 5.0730 5.0730 5.9793 5.9793 11.0613 11.0613 12.3215 12.3215 14.2502 14.2502 14.9704 14.9704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1530 PWs) bands (ev): -8.3696 -8.3696 1.4848 1.4848 2.2153 2.2153 2.2721 2.2721 4.1132 4.1132 4.2080 4.2080 4.6306 4.6306 5.3873 5.3873 5.8792 5.8792 11.2705 11.2705 11.9802 11.9802 14.3734 14.3734 14.8010 14.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1525 PWs) bands (ev): -8.3621 -8.3621 1.7316 1.7316 2.2764 2.2764 2.3740 2.3740 4.0822 4.0822 4.1922 4.1922 4.6446 4.6446 4.7829 4.7829 5.7105 5.7105 10.8936 10.8936 12.7844 12.7844 14.1125 14.1125 15.1145 15.1145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1519 PWs) bands (ev): -8.3564 -8.3564 1.9247 1.9247 2.2448 2.2448 2.4741 2.4741 4.0251 4.0251 4.1904 4.1904 4.5819 4.5819 4.8315 4.8315 5.3432 5.3432 10.3008 10.3008 13.4046 13.4046 14.3161 14.3161 15.3176 15.3176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1514 PWs) bands (ev): -8.3539 -8.3539 2.0928 2.0928 2.1350 2.1350 2.5225 2.5225 3.9648 3.9648 4.1706 4.1706 4.5922 4.5922 4.8085 4.8085 5.3278 5.3278 9.9131 9.9131 13.5525 13.5525 14.4367 14.4367 16.0648 16.0648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9063 ev ! total energy = -118.96048777 Ry Harris-Foulkes estimate = -118.96048777 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -19.57421272 Ry hartree contribution = 24.21301467 Ry xc contribution = -33.22179050 Ry ewald contribution = -90.37749921 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file AgCl.save init_run : 0.59s CPU 0.63s WALL ( 1 calls) electrons : 12.84s CPU 13.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.42s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.46s CPU 10.93s WALL ( 8 calls) sum_band : 2.16s CPU 2.20s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.01s WALL ( 8 calls) newd : 0.22s CPU 0.23s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1105 calls) cegterg : 10.00s CPU 10.29s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.03s WALL ( 520 calls) addusdens : 0.09s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 5.38s CPU 5.64s WALL ( 1891 calls) s_psi : 0.28s CPU 0.32s WALL ( 1891 calls) g_psi : 0.02s CPU 0.01s WALL ( 1306 calls) cdiaghg : 3.83s CPU 3.86s WALL ( 1761 calls) cegterg:over : 0.25s CPU 0.27s WALL ( 1306 calls) cegterg:upda : 0.21s CPU 0.21s WALL ( 1306 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 520 calls) cdiaghg:chol : 0.20s CPU 0.21s WALL ( 1761 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1761 calls) cdiaghg:para : 0.30s CPU 0.28s WALL ( 3522 calls) Called by h_psi: h_psi:vloc : 4.72s CPU 4.90s WALL ( 1891 calls) h_psi:vnl : 0.65s CPU 0.73s WALL ( 1891 calls) add_vuspsi : 0.36s CPU 0.43s WALL ( 1891 calls) General routines calbec : 0.34s CPU 0.39s WALL ( 2411 calls) fft : 0.02s CPU 0.02s WALL ( 242 calls) ffts : 0.01s CPU 0.00s WALL ( 64 calls) fftw : 5.09s CPU 5.49s WALL ( 171240 calls) interpolate : 0.02s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 3.11s CPU 3.44s WALL ( 171546 calls) PWSCF : 16.16s CPU 18.19s WALL This run was terminated on: 18:18:23 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=