Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:46 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 33 19 5 765 326 55 Max 34 20 6 769 342 59 Sum 1201 691 211 27581 12051 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.3440 a.u. unit-cell volume = 280.0765 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.343964 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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: 27581 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12051 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 24) NL pseudopotentials 0.03 Mb ( 46, 49) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 766) G-vector shells 0.00 Mb ( 239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 92, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 49, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.98296, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 22.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 5.2 secs total energy = -94.95425930 Ry Harris-Foulkes estimate = -95.59121154 Ry estimated scf accuracy < 0.80956783 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 4.6 total cpu time spent up to now is 7.4 secs total energy = -94.62176529 Ry Harris-Foulkes estimate = -96.14382615 Ry estimated scf accuracy < 4.63414503 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 3.8 total cpu time spent up to now is 9.3 secs total energy = -95.43537724 Ry Harris-Foulkes estimate = -95.43137120 Ry estimated scf accuracy < 0.05286039 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.3 total cpu time spent up to now is 10.8 secs total energy = -95.41493755 Ry Harris-Foulkes estimate = -95.43798384 Ry estimated scf accuracy < 0.07151240 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.1 total cpu time spent up to now is 12.2 secs total energy = -95.42160578 Ry Harris-Foulkes estimate = -95.42243268 Ry estimated scf accuracy < 0.00237106 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 4.4 total cpu time spent up to now is 14.3 secs total energy = -95.42211233 Ry Harris-Foulkes estimate = -95.42213903 Ry estimated scf accuracy < 0.00023094 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.5 total cpu time spent up to now is 15.7 secs total energy = -95.42212486 Ry Harris-Foulkes estimate = -95.42213262 Ry estimated scf accuracy < 0.00016507 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.1 total cpu time spent up to now is 16.9 secs total energy = -95.42211842 Ry Harris-Foulkes estimate = -95.42213321 Ry estimated scf accuracy < 0.00003865 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 3.5 total cpu time spent up to now is 18.8 secs total energy = -95.42213357 Ry Harris-Foulkes estimate = -95.42214423 Ry estimated scf accuracy < 0.00003010 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20.0 secs total energy = -95.42213683 Ry Harris-Foulkes estimate = -95.42213682 Ry estimated scf accuracy < 0.00000185 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 21.9 secs total energy = -95.42213880 Ry Harris-Foulkes estimate = -95.42213886 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 1.2 total cpu time spent up to now is 23.1 secs total energy = -95.42213879 Ry Harris-Foulkes estimate = -95.42213881 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -16.8926 -16.8926 -6.1181 -6.1181 -2.8573 -2.8573 -0.7293 -0.7293 -0.7293 -0.7293 8.4373 8.4373 8.5517 8.5517 8.5517 8.5517 12.6271 12.6271 13.6268 13.6268 13.6268 13.6268 13.7205 13.7205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1501 PWs) bands (ev): -16.8527 -16.8527 -6.2386 -6.2386 -2.8615 -2.8615 -0.7766 -0.7766 -0.7489 -0.7489 8.1708 8.1708 8.2967 8.2967 8.3452 8.3452 13.2490 13.2490 13.5310 13.5310 13.9164 13.9164 13.9852 13.9852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1525 PWs) bands (ev): -16.7537 -16.7537 -6.5282 -6.5282 -2.8733 -2.8733 -0.8841 -0.8841 -0.7951 -0.7951 7.5658 7.5658 7.8706 7.8706 7.9057 7.9057 13.4063 13.4063 14.7029 14.7029 14.7686 14.7686 14.8779 14.8779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1510 PWs) bands (ev): -16.6506 -16.6506 -6.8165 -6.8165 -2.8869 -2.8869 -0.9829 -0.9829 -0.8395 -0.8395 7.0691 7.0691 7.5114 7.5114 7.5260 7.5260 13.7050 13.7050 15.6689 15.6689 15.7718 15.7718 16.4500 16.4500 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 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): -16.6067 -16.6067 -6.9357 -6.9357 -2.8929 -2.8929 -1.0214 -1.0214 -0.8574 -0.8574 6.8838 6.8838 7.3751 7.3751 7.3819 7.3819 13.9238 13.9238 16.1460 16.1460 16.2697 16.2697 17.1141 17.1141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1501 PWs) bands (ev): -16.8527 -16.8527 -6.2386 -6.2386 -2.8615 -2.8615 -0.7766 -0.7766 -0.7489 -0.7489 8.1708 8.1708 8.2967 8.2967 8.3452 8.3452 13.2490 13.2490 13.5310 13.5310 13.9164 13.9164 13.9852 13.9852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1503 PWs) bands (ev): -16.8398 -16.8398 -6.2581 -6.2581 -2.8825 -2.8825 -0.8368 -0.8368 -0.7470 -0.7470 7.8341 7.8341 8.4517 8.4517 8.5424 8.5424 12.9715 12.9715 13.3082 13.3082 14.2614 14.2614 14.3364 14.3364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1515 PWs) bands (ev): -16.7613 -16.7613 -6.4461 -6.4461 -2.9323 -2.9323 -0.9499 -0.9499 -0.8485 -0.8485 7.4817 7.4817 8.2162 8.2162 8.3295 8.3295 12.7161 12.7161 14.1786 14.1786 15.0288 15.0288 15.1300 15.1300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1533 PWs) bands (ev): -16.6600 -16.6600 -6.6953 -6.6953 -2.9804 -2.9804 -1.0673 -1.0673 -0.9681 -0.9681 7.3196 7.3196 7.7509 7.7509 7.9245 7.9245 13.0856 13.0856 15.0406 15.0406 16.0020 16.0020 16.3335 16.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1518 PWs) bands (ev): -16.5960 -16.5960 -6.8559 -6.8559 -3.0062 -3.0062 -1.1630 -1.1630 -0.9909 -0.9909 7.1919 7.1919 7.5720 7.5720 7.6018 7.6018 13.7619 13.7619 15.2678 15.2678 16.4299 16.4299 17.3722 17.3722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1517 PWs) bands (ev): -16.6102 -16.6102 -6.8308 -6.8308 -2.9966 -2.9966 -1.1628 -1.1628 -0.9285 -0.9285 7.1090 7.1090 7.4427 7.4427 7.8693 7.8693 13.8169 13.8169 15.3049 15.3049 15.9138 15.9138 17.0352 17.0352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1524 PWs) bands (ev): -16.6933 -16.6933 -6.6382 -6.6382 -2.9493 -2.9493 -1.0559 -1.0559 -0.8321 -0.8321 7.2936 7.2936 7.5679 7.5679 8.2549 8.2549 13.3548 13.3548 14.8921 14.8921 14.9225 14.9225 15.9616 15.9616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1512 PWs) bands (ev): -16.7933 -16.7933 -6.3946 -6.3946 -2.8898 -2.8898 -0.8946 -0.8946 -0.7607 -0.7607 7.7108 7.7108 7.9125 7.9125 8.4700 8.4700 13.2287 13.2287 13.9312 13.9312 14.1651 14.1651 14.9122 14.9122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1525 PWs) bands (ev): -16.7537 -16.7537 -6.5282 -6.5282 -2.8733 -2.8733 -0.8841 -0.8841 -0.7951 -0.7951 7.5658 7.5658 7.8706 7.8706 7.9057 7.9057 13.4063 13.4063 14.7029 14.7029 14.7686 14.7686 14.8779 14.8779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1515 PWs) bands (ev): -16.7613 -16.7613 -6.4461 -6.4461 -2.9323 -2.9323 -0.9499 -0.9499 -0.8485 -0.8485 7.4817 7.4817 8.2162 8.2162 8.3295 8.3295 12.7161 12.7161 14.1786 14.1786 15.0288 15.0288 15.1300 15.1300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1523 PWs) bands (ev): -16.7120 -16.7120 -6.4464 -6.4464 -3.0694 -3.0694 -1.0894 -1.0894 -1.0859 -1.0859 7.5256 7.5256 8.4785 8.4785 8.6031 8.6031 11.8959 11.8959 14.3098 14.3098 15.8660 15.8660 15.9671 15.9671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1519 PWs) bands (ev): -16.6328 -16.6328 -6.5344 -6.5344 -3.2086 -3.2086 -1.3777 -1.3777 -1.1867 -1.1867 7.7805 7.7805 8.3080 8.3080 8.4452 8.4452 11.8371 11.8371 15.0497 15.0497 16.5424 16.5424 16.7470 16.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1527 PWs) bands (ev): -16.5698 -16.5698 -6.6516 -6.6516 -3.2910 -3.2910 -1.5452 -1.5452 -1.1932 -1.1932 7.8297 7.8297 8.0563 8.0563 8.1789 8.1789 12.5558 12.5558 15.4148 15.4148 16.5654 16.5654 17.0902 17.0902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1527 PWs) bands (ev): -16.5618 -16.5618 -6.7243 -6.7243 -3.2653 -3.2653 -1.5186 -1.5186 -1.0972 -1.0972 7.4439 7.4439 7.7057 7.7057 8.4562 8.4562 13.7155 13.7155 14.5782 14.5782 16.5794 16.5794 16.7475 16.7475 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 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): -16.6137 -16.6137 -6.7167 -6.7167 -3.1219 -3.1219 -1.3250 -1.3250 -0.9485 -0.9485 7.2424 7.2424 7.5092 7.5092 8.5267 8.5267 13.6881 13.6881 14.7441 14.7441 15.6139 15.6139 16.3110 16.3110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1524 PWs) bands (ev): -16.6933 -16.6933 -6.6382 -6.6382 -2.9493 -2.9493 -1.0559 -1.0559 -0.8321 -0.8321 7.2936 7.2936 7.5679 7.5679 8.2549 8.2549 13.3548 13.3548 14.8921 14.8921 14.9225 14.9225 15.9616 15.9616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1510 PWs) bands (ev): -16.6506 -16.6506 -6.8165 -6.8165 -2.8869 -2.8869 -0.9829 -0.9829 -0.8395 -0.8395 7.0691 7.0691 7.5114 7.5114 7.5260 7.5260 13.7050 13.7050 15.6689 15.6689 15.7718 15.7718 16.4500 16.4500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1533 PWs) bands (ev): -16.6600 -16.6600 -6.6953 -6.6953 -2.9804 -2.9804 -1.0673 -1.0673 -0.9681 -0.9681 7.3196 7.3196 7.7509 7.7509 7.9245 7.9245 13.0856 13.0856 15.0406 15.0406 16.0020 16.0020 16.3335 16.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1519 PWs) bands (ev): -16.6328 -16.6328 -6.5344 -6.5344 -3.2086 -3.2086 -1.3777 -1.3777 -1.1867 -1.1867 7.7805 7.7805 8.3080 8.3080 8.4452 8.4452 11.8371 11.8371 15.0497 15.0497 16.5424 16.5424 16.7470 16.7470 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 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): -16.5844 -16.5844 -6.4217 -6.4217 -3.4573 -3.4573 -1.7246 -1.7246 -1.3217 -1.3217 8.2914 8.2914 8.6248 8.6248 8.7473 8.7473 11.1460 11.1460 15.0342 15.0342 17.5655 17.5655 17.7451 17.7451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1534 PWs) bands (ev): -16.5430 -16.5430 -6.4257 -6.4257 -3.5965 -3.5965 -1.8806 -1.8806 -1.3545 -1.3545 8.3831 8.3831 8.5829 8.5829 8.7694 8.7694 11.3513 11.3513 15.4133 15.4133 16.8752 16.8752 17.9191 17.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1528 PWs) bands (ev): -16.5336 -16.5336 -6.5533 -6.5533 -3.5226 -3.5226 -1.7983 -1.7983 -1.2678 -1.2678 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0804 16.0804 17.6488 17.6488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1527 PWs) bands (ev): -16.5618 -16.5618 -6.7243 -6.7243 -3.2653 -3.2653 -1.5186 -1.5186 -1.0972 -1.0972 7.4439 7.4439 7.7057 7.7057 8.4562 8.4562 13.7155 13.7155 14.5782 14.5782 16.5794 16.5794 16.7475 16.7475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1517 PWs) bands (ev): -16.6102 -16.6102 -6.8308 -6.8308 -2.9966 -2.9966 -1.1628 -1.1628 -0.9285 -0.9285 7.1090 7.1090 7.4427 7.4427 7.8693 7.8693 13.8169 13.8169 15.3049 15.3049 15.9138 15.9138 17.0352 17.0352 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 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): -16.6067 -16.6067 -6.9357 -6.9357 -2.8929 -2.8929 -1.0214 -1.0214 -0.8574 -0.8574 6.8838 6.8838 7.3751 7.3751 7.3819 7.3819 13.9238 13.9238 16.1460 16.1460 16.2697 16.2697 17.1141 17.1141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1518 PWs) bands (ev): -16.5960 -16.5960 -6.8559 -6.8559 -3.0062 -3.0062 -1.1630 -1.1630 -0.9909 -0.9909 7.1919 7.1919 7.5720 7.5720 7.6018 7.6018 13.7619 13.7619 15.2678 15.2678 16.4299 16.4299 17.3722 17.3722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1527 PWs) bands (ev): -16.5698 -16.5698 -6.6516 -6.6516 -3.2910 -3.2910 -1.5452 -1.5452 -1.1932 -1.1932 7.8297 7.8297 8.0563 8.0563 8.1789 8.1789 12.5558 12.5558 15.4148 15.4148 16.5654 16.5654 17.0902 17.0902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1534 PWs) bands (ev): -16.5430 -16.5430 -6.4257 -6.4257 -3.5965 -3.5965 -1.8806 -1.8806 -1.3545 -1.3545 8.3831 8.3831 8.5829 8.5829 8.7694 8.7694 11.3513 11.3513 15.4133 15.4133 16.8751 16.8751 17.9191 17.9192 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 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): -16.5318 -16.5318 -6.3233 -6.3233 -3.7313 -3.7313 -2.0046 -2.0046 -1.4157 -1.4157 8.6058 8.6058 8.8266 8.8266 9.0075 9.0075 10.8858 10.8858 15.0476 15.0476 17.9891 17.9893 18.3457 18.3457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1515 PWs) bands (ev): -16.7613 -16.7613 -6.4461 -6.4461 -2.9323 -2.9323 -0.9499 -0.9499 -0.8485 -0.8485 7.4817 7.4817 8.2162 8.2162 8.3295 8.3295 12.7161 12.7161 14.1786 14.1786 15.0288 15.0288 15.1300 15.1300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1512 PWs) bands (ev): -16.7933 -16.7933 -6.3946 -6.3946 -2.8898 -2.8898 -0.8946 -0.8946 -0.7607 -0.7607 7.7108 7.7108 7.9125 7.9125 8.4700 8.4700 13.2287 13.2287 13.9312 13.9312 14.1651 14.1651 14.9122 14.9122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1525 PWs) bands (ev): -16.6823 -16.6823 -6.5720 -6.5720 -3.0416 -3.0416 -1.1559 -1.1559 -0.9682 -0.9682 7.4334 7.4334 7.8702 7.8702 8.5006 8.5006 12.5498 12.5498 14.7623 14.7623 15.6165 15.6165 16.0336 16.0336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1525 PWs) bands (ev): -16.6009 -16.6009 -6.7015 -6.7015 -3.1560 -3.1560 -1.3919 -1.3919 -1.0352 -1.0352 7.4426 7.4426 7.6972 7.6972 8.3518 8.3518 13.0678 13.0678 15.0085 15.0085 16.3943 16.3943 16.5728 16.5728 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 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): -16.5665 -16.5665 -6.7563 -6.7563 -3.2036 -3.2036 -1.4897 -1.4897 -1.0578 -1.0578 7.3330 7.3330 7.9430 7.9430 8.0665 8.0665 13.8210 13.8210 14.4190 14.4190 16.8613 16.8613 16.9870 16.9870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1533 PWs) bands (ev): -16.6600 -16.6600 -6.6953 -6.6953 -2.9804 -2.9804 -1.0673 -1.0673 -0.9681 -0.9681 7.3196 7.3196 7.7509 7.7509 7.9245 7.9245 13.0856 13.0856 15.0406 15.0406 16.0020 16.0020 16.3335 16.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1524 PWs) bands (ev): -16.6933 -16.6933 -6.6382 -6.6382 -2.9493 -2.9493 -1.0559 -1.0559 -0.8321 -0.8321 7.2936 7.2936 7.5679 7.5679 8.2549 8.2549 13.3548 13.3548 14.8921 14.8921 14.9225 14.9225 15.9616 15.9616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1525 PWs) bands (ev): -16.6823 -16.6823 -6.5720 -6.5720 -3.0416 -3.0416 -1.1559 -1.1559 -0.9682 -0.9682 7.4334 7.4334 7.8702 7.8702 8.5006 8.5006 12.5498 12.5498 14.7623 14.7623 15.6165 15.6165 16.0336 16.0336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1519 PWs) bands (ev): -16.6328 -16.6328 -6.5344 -6.5344 -3.2086 -3.2086 -1.3777 -1.3777 -1.1867 -1.1867 7.7805 7.7805 8.3080 8.3080 8.4452 8.4452 11.8371 11.8371 15.0497 15.0497 16.5424 16.5424 16.7470 16.7470 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 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): -16.5731 -16.5731 -6.5376 -6.5376 -3.3899 -3.3899 -1.6874 -1.6874 -1.2241 -1.2241 7.9884 7.9884 8.2389 8.2389 8.6361 8.6361 11.8941 11.8941 15.4245 15.4245 16.2475 16.2475 17.6941 17.6941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1522 PWs) bands (ev): -16.5385 -16.5385 -6.5814 -6.5814 -3.4706 -3.4706 -1.8307 -1.8307 -1.1690 -1.1690 7.6385 7.6385 8.4291 8.4291 8.6400 8.6400 12.7106 12.7106 14.8033 14.8033 16.1253 16.1253 18.0104 18.0104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1529 PWs) bands (ev): -16.5502 -16.5502 -6.6507 -6.6507 -3.3724 -3.3724 -1.7167 -1.7167 -1.0922 -1.0922 7.4364 7.4364 8.0842 8.0842 8.6680 8.6680 13.6872 13.6872 13.9902 13.9902 16.3279 16.3279 17.4140 17.4140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1525 PWs) bands (ev): -16.6009 -16.6009 -6.7015 -6.7015 -3.1560 -3.1560 -1.3919 -1.3919 -1.0352 -1.0352 7.4426 7.4426 7.6972 7.6972 8.3518 8.3518 13.0678 13.0678 15.0085 15.0085 16.3943 16.3943 16.5728 16.5728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1518 PWs) bands (ev): -16.5960 -16.5960 -6.8559 -6.8559 -3.0062 -3.0062 -1.1630 -1.1630 -0.9909 -0.9909 7.1919 7.1919 7.5720 7.5720 7.6018 7.6018 13.7619 13.7619 15.2678 15.2678 16.4299 16.4299 17.3722 17.3722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1517 PWs) bands (ev): -16.6102 -16.6102 -6.8308 -6.8308 -2.9966 -2.9966 -1.1628 -1.1628 -0.9285 -0.9285 7.1090 7.1090 7.4427 7.4427 7.8693 7.8693 13.8169 13.8169 15.3049 15.3049 15.9138 15.9138 17.0352 17.0352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1525 PWs) bands (ev): -16.6009 -16.6009 -6.7015 -6.7015 -3.1560 -3.1560 -1.3919 -1.3919 -1.0352 -1.0352 7.4426 7.4426 7.6972 7.6972 8.3518 8.3518 13.0678 13.0678 15.0085 15.0085 16.3943 16.3943 16.5728 16.5728 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 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): -16.5731 -16.5731 -6.5376 -6.5376 -3.3899 -3.3899 -1.6874 -1.6874 -1.2241 -1.2241 7.9884 7.9884 8.2389 8.2389 8.6361 8.6361 11.8941 11.8941 15.4245 15.4245 16.2475 16.2475 17.6941 17.6941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1534 PWs) bands (ev): -16.5430 -16.5430 -6.4257 -6.4257 -3.5965 -3.5965 -1.8806 -1.8806 -1.3545 -1.3545 8.3831 8.3831 8.5829 8.5829 8.7694 8.7694 11.3513 11.3513 15.4133 15.4133 16.8751 16.8752 17.9191 17.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1532 PWs) bands (ev): -16.5287 -16.5287 -6.4394 -6.4394 -3.6393 -3.6393 -1.9564 -1.9564 -1.3087 -1.3087 8.0905 8.0905 8.6560 8.6560 8.9241 8.9241 11.6593 11.6593 15.5460 15.5460 16.0252 16.0252 18.3976 18.3977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1522 PWs) bands (ev): -16.5385 -16.5385 -6.5814 -6.5814 -3.4706 -3.4706 -1.8307 -1.8307 -1.1690 -1.1690 7.6385 7.6385 8.4291 8.4291 8.6400 8.6400 12.7106 12.7106 14.8033 14.8033 16.1253 16.1253 18.0105 18.0105 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 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): -16.5665 -16.5665 -6.7563 -6.7563 -3.2036 -3.2036 -1.4897 -1.4897 -1.0578 -1.0578 7.3330 7.3330 7.9430 7.9430 8.0665 8.0665 13.8210 13.8210 14.4190 14.4190 16.8613 16.8613 16.9870 16.9870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1527 PWs) bands (ev): -16.5698 -16.5698 -6.6516 -6.6516 -3.2910 -3.2910 -1.5452 -1.5452 -1.1932 -1.1932 7.8297 7.8297 8.0563 8.0563 8.1789 8.1789 12.5558 12.5558 15.4148 15.4148 16.5654 16.5654 17.0902 17.0902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1525 PWs) bands (ev): -16.6009 -16.6009 -6.7015 -6.7015 -3.1560 -3.1560 -1.3919 -1.3919 -1.0352 -1.0352 7.4426 7.4426 7.6972 7.6972 8.3518 8.3518 13.0678 13.0678 15.0085 15.0085 16.3943 16.3943 16.5728 16.5728 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 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): -16.6137 -16.6137 -6.7167 -6.7167 -3.1219 -3.1219 -1.3250 -1.3250 -0.9485 -0.9485 7.2424 7.2424 7.5092 7.5092 8.5267 8.5267 13.6881 13.6881 14.7441 14.7441 15.6139 15.6139 16.3110 16.3110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1522 PWs) bands (ev): -16.5385 -16.5385 -6.5814 -6.5814 -3.4706 -3.4706 -1.8307 -1.8307 -1.1690 -1.1690 7.6385 7.6385 8.4291 8.4291 8.6400 8.6400 12.7106 12.7106 14.8033 14.8033 16.1253 16.1253 18.0104 18.0105 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 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): -16.5256 -16.5256 -6.5454 -6.5454 -3.5509 -3.5509 -1.9762 -1.9762 -1.1261 -1.1261 7.5318 7.5318 8.6248 8.6248 8.8383 8.8383 13.5476 13.5476 13.5568 13.5568 15.9214 15.9214 18.8893 18.8893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1527 PWs) bands (ev): -16.5618 -16.5618 -6.7243 -6.7243 -3.2653 -3.2653 -1.5186 -1.5186 -1.0972 -1.0972 7.4439 7.4439 7.7057 7.7057 8.4562 8.4562 13.7155 13.7155 14.5782 14.5782 16.5794 16.5794 16.7475 16.7475 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 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): -16.5665 -16.5665 -6.7563 -6.7563 -3.2036 -3.2036 -1.4897 -1.4897 -1.0578 -1.0578 7.3330 7.3330 7.9430 7.9430 8.0665 8.0665 13.8210 13.8210 14.4190 14.4190 16.8613 16.8613 16.9870 16.9870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1529 PWs) bands (ev): -16.5502 -16.5502 -6.6507 -6.6507 -3.3724 -3.3724 -1.7167 -1.7167 -1.0922 -1.0922 7.4364 7.4364 8.0842 8.0842 8.6680 8.6680 13.6872 13.6872 13.9902 13.9902 16.3279 16.3279 17.4140 17.4140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1522 PWs) bands (ev): -16.5385 -16.5385 -6.5814 -6.5814 -3.4706 -3.4706 -1.8307 -1.8307 -1.1690 -1.1690 7.6385 7.6385 8.4291 8.4291 8.6400 8.6400 12.7106 12.7106 14.8033 14.8033 16.1253 16.1253 18.0105 18.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1528 PWs) bands (ev): -16.5336 -16.5336 -6.5533 -6.5533 -3.5226 -3.5226 -1.7983 -1.7983 -1.2678 -1.2678 7.9394 7.9394 8.1554 8.1554 8.8140 8.8140 12.3478 12.3478 15.5480 15.5480 16.0804 16.0804 17.6488 17.6488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9575 ev ! total energy = -95.42213881 Ry Harris-Foulkes estimate = -95.42213881 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.34659161 Ry hartree contribution = 14.48585307 Ry xc contribution = -27.93344156 Ry ewald contribution = -72.62795871 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file BaO.save init_run : 0.56s CPU 0.63s WALL ( 1 calls) electrons : 21.85s CPU 22.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.43s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.35s CPU 19.09s WALL ( 13 calls) sum_band : 3.12s CPU 3.19s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.32s CPU 0.30s WALL ( 14 calls) mix_rho : 0.01s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1755 calls) cegterg : 17.84s CPU 18.35s WALL ( 845 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.93s WALL ( 845 calls) addusdens : 0.13s CPU 0.15s WALL ( 13 calls) Called by *egterg: h_psi : 9.23s CPU 9.72s WALL ( 3587 calls) s_psi : 0.26s CPU 0.30s WALL ( 3587 calls) g_psi : 0.03s CPU 0.02s WALL ( 2677 calls) cdiaghg : 7.35s CPU 7.39s WALL ( 3522 calls) cegterg:over : 0.33s CPU 0.40s WALL ( 2677 calls) cegterg:upda : 0.35s CPU 0.34s WALL ( 2677 calls) cegterg:last : 0.18s CPU 0.14s WALL ( 845 calls) cdiaghg:chol : 0.44s CPU 0.40s WALL ( 3522 calls) cdiaghg:inve : 0.07s CPU 0.08s WALL ( 3522 calls) cdiaghg:para : 0.58s CPU 0.53s WALL ( 7044 calls) Called by h_psi: h_psi:vloc : 8.52s CPU 8.96s WALL ( 3587 calls) h_psi:vnl : 0.70s CPU 0.74s WALL ( 3587 calls) add_vuspsi : 0.34s CPU 0.39s WALL ( 3587 calls) General routines calbec : 0.49s CPU 0.46s WALL ( 4432 calls) fft : 0.08s CPU 0.08s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 9.36s CPU 9.92s WALL ( 246204 calls) interpolate : 0.04s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 4.72s CPU 4.92s WALL ( 246730 calls) PWSCF : 24.62s CPU 27.16s WALL This run was terminated on: 13:59:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=