Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:54 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 30 20 6 674 358 61 Max 31 21 7 678 378 63 Sum 1111 745 223 24357 13323 2229 bravais-lattice index = 14 lattice parameter (alat) = 7.6166 a.u. unit-cell volume = 312.4360 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 7.616557 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 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: 24357 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 98, 18) NL pseudopotentials 0.03 Mb ( 49, 36) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 677) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 98, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 36, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.98116, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 17.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 3.7 secs total energy = -59.93958585 Ry Harris-Foulkes estimate = -60.01671690 Ry estimated scf accuracy < 0.13730289 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 2.1 total cpu time spent up to now is 4.9 secs total energy = -59.96808452 Ry Harris-Foulkes estimate = -59.97082169 Ry estimated scf accuracy < 0.00684070 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 5.2 total cpu time spent up to now is 6.7 secs total energy = -59.96952039 Ry Harris-Foulkes estimate = -59.96932181 Ry estimated scf accuracy < 0.00018168 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 5.2 total cpu time spent up to now is 8.6 secs total energy = -59.96956051 Ry Harris-Foulkes estimate = -59.96955473 Ry estimated scf accuracy < 0.00000389 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.7 secs total energy = -59.96956202 Ry Harris-Foulkes estimate = -59.96956181 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.6 total cpu time spent up to now is 11.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -27.5861 -27.5861 -11.1244 -11.1244 -10.8544 -10.8544 -10.8544 -10.8544 -0.4276 -0.4276 9.1427 9.1427 9.1427 9.1429 9.1471 9.1471 9.2971 9.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1654 PWs) bands (ev): -27.5817 -27.5817 -11.1453 -11.1453 -10.8878 -10.8878 -10.8599 -10.8599 -0.2165 -0.2165 8.3571 8.3571 9.2213 9.2213 9.2240 9.2240 9.2281 9.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1642 PWs) bands (ev): -27.5710 -27.5710 -11.2086 -11.2086 -10.9522 -10.9522 -10.8729 -10.8729 0.3514 0.3514 6.8271 6.8271 9.0824 9.0824 9.0871 9.0871 9.3512 9.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1640 PWs) bands (ev): -27.5602 -27.5602 -11.2878 -11.2878 -10.9963 -10.9963 -10.8858 -10.8858 1.0680 1.0680 5.4895 5.4895 8.7179 8.7179 8.7219 8.7219 9.8140 9.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1676 PWs) bands (ev): -27.5558 -27.5558 -11.3238 -11.3238 -11.0105 -11.0105 -10.8913 -10.8913 1.4603 1.4603 4.8941 4.8941 8.5661 8.5661 8.5700 8.5700 10.2637 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1654 PWs) bands (ev): -27.5817 -27.5817 -11.1453 -11.1453 -10.8878 -10.8878 -10.8599 -10.8599 -0.2165 -0.2165 8.3571 8.3571 9.2213 9.2213 9.2240 9.2240 9.2281 9.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1647 PWs) bands (ev): -27.5802 -27.5802 -11.1507 -11.1507 -10.8912 -10.8912 -10.8700 -10.8700 -0.1556 -0.1556 8.4967 8.4967 8.6436 8.6436 9.2347 9.2347 9.2394 9.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1647 PWs) bands (ev): -27.5716 -27.5716 -11.1953 -11.1953 -10.9443 -10.9443 -10.8840 -10.8840 0.2648 0.2648 7.3090 7.3090 8.2209 8.2209 9.2635 9.2635 9.7756 9.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1639 PWs) bands (ev): -27.5608 -27.5608 -11.2638 -11.2638 -10.9955 -10.9955 -10.8998 -10.8998 0.8914 0.8914 6.0135 6.0135 8.0497 8.0497 9.0028 9.0028 10.1689 10.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1650 PWs) bands (ev): -27.5543 -27.5543 -11.3105 -11.3105 -11.0206 -11.0206 -10.9095 -10.9095 1.3890 1.3890 5.2105 5.2105 8.0004 8.0004 8.7631 8.7631 10.6111 10.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1643 PWs) bands (ev): -27.5558 -27.5558 -11.2996 -11.2996 -11.0171 -11.0171 -10.9061 -10.9061 1.2844 1.2844 5.3798 5.3798 7.9467 7.9467 8.7796 8.7796 10.7111 10.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1642 PWs) bands (ev): -27.5644 -27.5644 -11.2408 -11.2408 -10.9834 -10.9834 -10.8914 -10.8914 0.6953 0.6953 6.4150 6.4150 7.9252 7.9252 9.1061 9.1061 10.2060 10.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1650 PWs) bands (ev): -27.5752 -27.5752 -11.1781 -11.1781 -10.9277 -10.9277 -10.8729 -10.8729 0.1040 0.1040 7.7474 7.7475 8.1817 8.1818 9.5137 9.5137 9.7333 9.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1642 PWs) bands (ev): -27.5710 -27.5710 -11.2086 -11.2086 -10.9522 -10.9522 -10.8729 -10.8729 0.3514 0.3514 6.8271 6.8271 9.0824 9.0824 9.0871 9.0871 9.3512 9.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1647 PWs) bands (ev): -27.5716 -27.5716 -11.1953 -11.1953 -10.9443 -10.9443 -10.8840 -10.8840 0.2648 0.2648 7.3090 7.3090 8.2209 8.2209 9.2635 9.2635 9.7756 9.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1636 PWs) bands (ev): -27.5660 -27.5660 -11.2167 -11.2167 -10.9666 -10.9666 -10.9076 -10.9076 0.4609 0.4609 7.1351 7.1351 7.7780 7.7780 9.5830 9.5830 9.5926 9.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1654 PWs) bands (ev): -27.5574 -27.5574 -11.2602 -11.2602 -11.0065 -11.0065 -10.9284 -10.9284 0.8482 0.8482 6.5631 6.5631 7.3983 7.3983 9.6084 9.6084 9.9977 9.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1651 PWs) bands (ev): -27.5509 -27.5509 -11.2923 -11.2923 -11.0382 -11.0382 -10.9449 -10.9449 1.2385 1.2385 5.9853 5.9853 7.2999 7.2999 9.3267 9.3267 10.3050 10.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1646 PWs) bands (ev): -27.5502 -27.5502 -11.2933 -11.2933 -11.0502 -11.0502 -10.9425 -10.9425 1.3760 1.3760 5.8159 5.8159 7.1448 7.1448 9.1228 9.1228 10.9741 10.9741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1634 PWs) bands (ev): -27.5558 -27.5558 -11.2719 -11.2719 -11.0275 -11.0275 -10.9209 -10.9209 1.1310 1.1310 6.1117 6.1117 7.1279 7.1279 9.0969 9.0969 10.4811 10.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1642 PWs) bands (ev): -27.5644 -27.5644 -11.2408 -11.2408 -10.9834 -10.9834 -10.8914 -10.8914 0.6953 0.6953 6.4150 6.4150 7.9252 7.9252 9.1061 9.1061 10.2060 10.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1640 PWs) bands (ev): -27.5602 -27.5602 -11.2878 -11.2878 -10.9963 -10.9963 -10.8858 -10.8858 1.0680 1.0680 5.4895 5.4895 8.7179 8.7179 8.7219 8.7219 9.8140 9.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 1639 PWs) bands (ev): -27.5608 -27.5608 -11.2638 -11.2638 -10.9955 -10.9955 -10.8998 -10.8998 0.8914 0.8914 6.0135 6.0135 8.0497 8.0497 9.0028 9.0028 10.1690 10.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1654 PWs) bands (ev): -27.5574 -27.5574 -11.2602 -11.2602 -11.0065 -11.0065 -10.9284 -10.9284 0.8482 0.8482 6.5631 6.5631 7.3983 7.3983 9.6084 9.6084 9.9977 9.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1652 PWs) bands (ev): -27.5519 -27.5519 -11.2832 -11.2832 -11.0274 -11.0274 -10.9451 -10.9451 0.9357 0.9357 6.6897 6.6897 7.1420 7.1420 10.2798 10.2798 10.2969 10.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1648 PWs) bands (ev): -27.5474 -27.5474 -11.2996 -11.2996 -11.0460 -11.0460 -10.9619 -10.9619 1.1066 1.1066 6.6794 6.6794 6.9571 6.9571 10.1930 10.1930 10.2528 10.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1666 PWs) bands (ev): -27.5468 -27.5468 -11.2946 -11.2946 -11.0597 -11.0597 -10.9667 -10.9667 1.2878 1.2878 6.4965 6.4965 6.8059 6.8059 9.6435 9.6436 10.1243 10.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1646 PWs) bands (ev): -27.5502 -27.5502 -11.2933 -11.2933 -11.0502 -11.0502 -10.9425 -10.9425 1.3760 1.3760 5.8159 5.8159 7.1448 7.1448 9.1228 9.1228 10.9742 10.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1643 PWs) bands (ev): -27.5558 -27.5558 -11.2996 -11.2996 -11.0171 -11.0171 -10.9061 -10.9061 1.2844 1.2844 5.3798 5.3798 7.9467 7.9467 8.7796 8.7796 10.7111 10.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1676 PWs) bands (ev): -27.5558 -27.5558 -11.3238 -11.3238 -11.0105 -11.0105 -10.8913 -10.8913 1.4603 1.4603 4.8941 4.8941 8.5661 8.5661 8.5700 8.5700 10.2637 10.2637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1650 PWs) bands (ev): -27.5543 -27.5543 -11.3105 -11.3105 -11.0206 -11.0206 -10.9095 -10.9095 1.3890 1.3890 5.2105 5.2105 8.0004 8.0004 8.7631 8.7631 10.6111 10.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1651 PWs) bands (ev): -27.5509 -27.5509 -11.2923 -11.2923 -11.0382 -11.0382 -10.9449 -10.9449 1.2385 1.2385 5.9853 5.9853 7.2999 7.2999 9.3267 9.3267 10.3050 10.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1648 PWs) bands (ev): -27.5474 -27.5474 -11.2996 -11.2996 -11.0460 -11.0460 -10.9619 -10.9619 1.1066 1.1066 6.6794 6.6794 6.9571 6.9571 10.1930 10.1930 10.2528 10.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1660 PWs) bands (ev): -27.5460 -27.5460 -11.3100 -11.3100 -11.0496 -11.0496 -10.9606 -10.9606 1.0552 1.0552 6.8236 6.8236 6.9172 6.9172 11.0184 11.0185 11.0489 11.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1647 PWs) bands (ev): -27.5716 -27.5716 -11.1953 -11.1953 -10.9443 -10.9443 -10.8840 -10.8840 0.2648 0.2648 7.3090 7.3090 8.2209 8.2209 9.2634 9.2635 9.7756 9.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1650 PWs) bands (ev): -27.5752 -27.5752 -11.1781 -11.1781 -10.9277 -10.9277 -10.8729 -10.8729 0.1040 0.1040 7.7474 7.7475 8.1817 8.1818 9.5137 9.5137 9.7333 9.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1648 PWs) bands (ev): -27.5630 -27.5630 -11.2375 -11.2375 -10.9867 -10.9867 -10.9066 -10.9066 0.6832 0.6832 6.7337 6.7337 7.5187 7.5187 9.3522 9.3522 9.9202 9.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1636 PWs) bands (ev): -27.5543 -27.5543 -11.2812 -11.2812 -11.0263 -11.0263 -10.9287 -10.9287 1.1646 1.1646 5.9696 5.9696 7.3523 7.3523 9.0636 9.0636 10.5374 10.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1644 PWs) bands (ev): -27.5508 -27.5508 -11.3000 -11.3000 -11.0410 -11.0410 -10.9385 -10.9385 1.3938 1.3938 5.6089 5.6089 7.4155 7.4155 8.9366 8.9367 11.1527 11.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1639 PWs) bands (ev): -27.5608 -27.5608 -11.2638 -11.2638 -10.9955 -10.9955 -10.8998 -10.8998 0.8914 0.8914 6.0135 6.0135 8.0497 8.0497 9.0028 9.0028 10.1689 10.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1642 PWs) bands (ev): -27.5644 -27.5644 -11.2408 -11.2408 -10.9834 -10.9834 -10.8914 -10.8914 0.6953 0.6953 6.4150 6.4150 7.9252 7.9252 9.1061 9.1061 10.2060 10.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1648 PWs) bands (ev): -27.5630 -27.5630 -11.2375 -11.2375 -10.9867 -10.9867 -10.9066 -10.9066 0.6832 0.6832 6.7337 6.7337 7.5187 7.5187 9.3522 9.3522 9.9202 9.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1654 PWs) bands (ev): -27.5574 -27.5574 -11.2602 -11.2602 -11.0065 -11.0065 -10.9284 -10.9284 0.8482 0.8482 6.5631 6.5631 7.3983 7.3983 9.6084 9.6084 9.9977 9.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1654 PWs) bands (ev): -27.5509 -27.5509 -11.2847 -11.2847 -11.0336 -11.0336 -10.9529 -10.9529 1.0983 1.0983 6.5121 6.5121 7.0314 7.0314 9.3918 9.3918 10.5809 10.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1651 PWs) bands (ev): -27.5474 -27.5474 -11.2922 -11.2922 -11.0517 -11.0517 -10.9714 -10.9714 1.3019 1.3019 6.3873 6.3873 6.9506 6.9506 8.9699 8.9699 10.8954 10.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1643 PWs) bands (ev): -27.5488 -27.5488 -11.2879 -11.2879 -11.0530 -11.0530 -10.9602 -10.9602 1.3372 1.3372 6.2437 6.2437 6.8716 6.8716 8.9938 8.9938 11.1048 11.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1636 PWs) bands (ev): -27.5543 -27.5543 -11.2812 -11.2812 -11.0263 -11.0263 -10.9287 -10.9287 1.1646 1.1646 5.9696 5.9696 7.3523 7.3523 9.0636 9.0636 10.5374 10.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1650 PWs) bands (ev): -27.5543 -27.5543 -11.3105 -11.3105 -11.0206 -11.0206 -10.9095 -10.9095 1.3890 1.3890 5.2105 5.2105 8.0004 8.0004 8.7631 8.7631 10.6111 10.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1643 PWs) bands (ev): -27.5558 -27.5558 -11.2996 -11.2996 -11.0171 -11.0171 -10.9061 -10.9061 1.2844 1.2844 5.3798 5.3798 7.9467 7.9467 8.7796 8.7796 10.7111 10.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1636 PWs) bands (ev): -27.5543 -27.5543 -11.2812 -11.2812 -11.0263 -11.0263 -10.9287 -10.9287 1.1646 1.1646 5.9696 5.9696 7.3523 7.3523 9.0636 9.0636 10.5374 10.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1654 PWs) bands (ev): -27.5509 -27.5509 -11.2847 -11.2847 -11.0336 -11.0336 -10.9529 -10.9529 1.0983 1.0983 6.5121 6.5121 7.0314 7.0314 9.3918 9.3918 10.5809 10.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1648 PWs) bands (ev): -27.5474 -27.5474 -11.2996 -11.2996 -11.0460 -11.0460 -10.9619 -10.9619 1.1066 1.1066 6.6794 6.6794 6.9571 6.9571 10.1930 10.1930 10.2528 10.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1648 PWs) bands (ev): -27.5459 -27.5459 -11.3002 -11.3002 -11.0505 -11.0505 -10.9753 -10.9753 1.1849 1.1849 6.7971 6.7971 6.8564 6.8564 9.2635 9.2635 11.3579 11.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1651 PWs) bands (ev): -27.5474 -27.5474 -11.2922 -11.2922 -11.0517 -11.0517 -10.9714 -10.9714 1.3019 1.3019 6.3873 6.3873 6.9506 6.9506 8.9699 8.9699 10.8954 10.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1644 PWs) bands (ev): -27.5508 -27.5508 -11.3000 -11.3000 -11.0410 -11.0410 -10.9385 -10.9385 1.3938 1.3938 5.6089 5.6089 7.4155 7.4155 8.9366 8.9367 11.1527 11.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1651 PWs) bands (ev): -27.5509 -27.5509 -11.2923 -11.2923 -11.0382 -11.0382 -10.9449 -10.9449 1.2385 1.2385 5.9853 5.9853 7.2999 7.2999 9.3267 9.3267 10.3050 10.3050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1636 PWs) bands (ev): -27.5543 -27.5543 -11.2812 -11.2812 -11.0263 -11.0263 -10.9287 -10.9287 1.1646 1.1646 5.9696 5.9696 7.3523 7.3523 9.0636 9.0636 10.5374 10.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1634 PWs) bands (ev): -27.5558 -27.5558 -11.2719 -11.2719 -11.0275 -11.0275 -10.9209 -10.9209 1.1310 1.1310 6.1117 6.1117 7.1279 7.1279 9.0969 9.0969 10.4811 10.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1651 PWs) bands (ev): -27.5474 -27.5474 -11.2922 -11.2922 -11.0517 -11.0517 -10.9714 -10.9714 1.3019 1.3019 6.3873 6.3873 6.9506 6.9506 8.9699 8.9699 10.8954 10.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1628 PWs) bands (ev): -27.5458 -27.5458 -11.2899 -11.2899 -11.0491 -11.0491 -10.9928 -10.9928 1.3251 1.3251 6.7757 6.7757 6.7953 6.7953 8.4397 8.4397 11.9509 11.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1646 PWs) bands (ev): -27.5502 -27.5502 -11.2933 -11.2933 -11.0502 -11.0502 -10.9425 -10.9425 1.3760 1.3760 5.8159 5.8159 7.1448 7.1448 9.1228 9.1228 10.9741 10.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1644 PWs) bands (ev): -27.5508 -27.5508 -11.3000 -11.3000 -11.0410 -11.0410 -10.9385 -10.9385 1.3938 1.3938 5.6089 5.6089 7.4155 7.4155 8.9366 8.9366 11.1526 11.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1643 PWs) bands (ev): -27.5488 -27.5488 -11.2879 -11.2879 -11.0530 -11.0530 -10.9602 -10.9602 1.3372 1.3372 6.2437 6.2437 6.8716 6.8716 8.9938 8.9938 11.1047 11.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1651 PWs) bands (ev): -27.5474 -27.5474 -11.2922 -11.2922 -11.0517 -11.0517 -10.9714 -10.9714 1.3019 1.3019 6.3873 6.3873 6.9506 6.9506 8.9699 8.9699 10.8954 10.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1666 PWs) bands (ev): -27.5468 -27.5468 -11.2946 -11.2946 -11.0597 -11.0597 -10.9667 -10.9667 1.2878 1.2878 6.4965 6.4965 6.8059 6.8059 9.6435 9.6435 10.1243 10.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0804 ev ! total energy = -59.96956208 Ry Harris-Foulkes estimate = -59.96956207 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.34664663 Ry hartree contribution = 15.06059106 Ry xc contribution = -11.95917342 Ry ewald contribution = -36.72433309 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file KH.save init_run : 0.42s CPU 0.48s WALL ( 1 calls) electrons : 9.18s CPU 9.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.34s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.89s CPU 8.14s WALL ( 6 calls) sum_band : 1.15s CPU 1.19s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.11s CPU 0.12s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 845 calls) cegterg : 7.70s CPU 7.83s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.38s WALL ( 390 calls) addusdens : 0.05s CPU 0.05s WALL ( 6 calls) Called by *egterg: h_psi : 4.11s CPU 4.03s WALL ( 1978 calls) s_psi : 0.12s CPU 0.11s WALL ( 1978 calls) g_psi : 0.01s CPU 0.01s WALL ( 1523 calls) cdiaghg : 3.25s CPU 3.39s WALL ( 1913 calls) cegterg:over : 0.18s CPU 0.17s WALL ( 1523 calls) cegterg:upda : 0.16s CPU 0.16s WALL ( 1523 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 395 calls) cdiaghg:chol : 0.22s CPU 0.20s WALL ( 1913 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 1913 calls) cdiaghg:para : 0.26s CPU 0.26s WALL ( 3826 calls) Called by h_psi: h_psi:vloc : 3.88s CPU 3.76s WALL ( 1978 calls) h_psi:vnl : 0.22s CPU 0.26s WALL ( 1978 calls) add_vuspsi : 0.12s CPU 0.13s WALL ( 1978 calls) General routines calbec : 0.14s CPU 0.16s WALL ( 2368 calls) fft : 0.04s CPU 0.04s WALL ( 201 calls) ffts : 0.00s CPU 0.00s WALL ( 52 calls) fftw : 4.14s CPU 4.08s WALL ( 97184 calls) interpolate : 0.01s CPU 0.01s WALL ( 52 calls) Parallel routines fft_scatter : 2.13s CPU 2.02s WALL ( 97437 calls) PWSCF : 11.21s CPU 12.83s WALL This run was terminated on: 19:46: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=