Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 1:16 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 22 18 5 430 313 53 Max 23 19 6 435 327 58 Sum 823 673 211 15593 11575 1989 bravais-lattice index = 14 lattice parameter (alat) = 7.3159 a.u. unit-cell volume = 276.8783 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 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)= 7.315903 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 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 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: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 11575 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 90, 16) NL pseudopotentials 0.02 Mb ( 45, 36) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 434) G-vector shells 0.00 Mb ( 166) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 90, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 36, 2, 16) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 7.99998, renormalised to 8.00000 Starting wfc are 10 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 15.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 3.5 secs total energy = -35.54503400 Ry Harris-Foulkes estimate = -35.63033790 Ry estimated scf accuracy < 0.13697814 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.4 secs total energy = -35.54302213 Ry Harris-Foulkes estimate = -35.66184863 Ry estimated scf accuracy < 0.35270908 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 1.0 total cpu time spent up to now is 5.1 secs total energy = -35.59743378 Ry Harris-Foulkes estimate = -35.59943256 Ry estimated scf accuracy < 0.00534015 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 2.6 total cpu time spent up to now is 6.0 secs total energy = -35.59875280 Ry Harris-Foulkes estimate = -35.59911774 Ry estimated scf accuracy < 0.00129632 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 2.6 total cpu time spent up to now is 7.0 secs total energy = -35.59887313 Ry Harris-Foulkes estimate = -35.59887791 Ry estimated scf accuracy < 0.00002639 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 3.5 total cpu time spent up to now is 8.2 secs total energy = -35.59887279 Ry Harris-Foulkes estimate = -35.59887703 Ry estimated scf accuracy < 0.00001332 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 9.0 secs total energy = -35.59887444 Ry Harris-Foulkes estimate = -35.59887447 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 10.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -14.5471 -14.5471 -1.6278 -1.6278 -1.6020 -1.6020 -1.4658 -1.4658 -1.4658 -1.4658 10.0830 10.0831 11.0843 11.0843 11.0850 11.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2784 0.2784 0.2784 0.2784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1444 PWs) bands (ev): -14.4966 -14.4966 -2.5902 -2.5902 -1.5836 -1.5836 -1.4929 -1.4929 -0.6199 -0.6199 9.5069 9.5069 10.8072 10.8073 11.1658 11.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7377 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1453 PWs) bands (ev): -14.3703 -14.3703 -3.5141 -3.5141 -1.6459 -1.6459 -1.5562 -1.5562 0.1270 0.1270 8.1192 8.1192 10.6458 10.6458 10.6463 10.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1459 PWs) bands (ev): -14.2371 -14.2371 -4.1719 -4.1719 -1.7059 -1.7059 -1.6170 -1.6170 0.6082 0.6082 7.0618 7.0618 10.0021 10.0021 10.0030 10.0031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1458 PWs) bands (ev): -14.1796 -14.1796 -4.4120 -4.4120 -1.7300 -1.7300 -1.6414 -1.6414 0.7774 0.7774 6.6773 6.6773 9.7672 9.7672 9.7682 9.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1444 PWs) bands (ev): -14.4966 -14.4966 -2.5902 -2.5902 -1.5836 -1.5836 -1.4929 -1.4929 -0.6199 -0.6199 9.5069 9.5069 10.8073 10.8073 11.1659 11.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7377 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1439 PWs) bands (ev): -14.4802 -14.4802 -2.6399 -2.6399 -1.6527 -1.6527 -1.5634 -1.5634 -0.5091 -0.5091 9.5477 9.5477 10.3349 10.3349 11.2564 11.2567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1455 PWs) bands (ev): -14.3801 -14.3801 -3.2749 -3.2749 -1.7331 -1.7331 -1.6414 -1.6414 -0.0601 -0.0601 8.6938 8.6938 9.8421 9.8421 11.1891 11.1891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -14.2494 -14.2494 -3.9068 -3.9068 -1.8118 -1.8118 -1.7238 -1.7238 0.3114 0.3114 7.6968 7.6968 9.7757 9.7757 10.5918 10.5918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1461 PWs) bands (ev): -14.1659 -14.1659 -4.2480 -4.2480 -1.9017 -1.9017 -1.7430 -1.7430 0.5212 0.5212 7.1516 7.1516 9.7628 9.7628 10.1226 10.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -14.1846 -14.1846 -4.1864 -4.1864 -1.9495 -1.9495 -1.6825 -1.6825 0.5404 0.5404 7.2177 7.2177 9.8025 9.8025 10.0521 10.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1453 PWs) bands (ev): -14.2927 -14.2927 -3.7549 -3.7549 -1.8930 -1.8930 -1.5919 -1.5919 0.3238 0.3238 7.9028 7.9028 9.7629 9.7629 10.4456 10.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1456 PWs) bands (ev): -14.4211 -14.4211 -3.1224 -3.1224 -1.7294 -1.7294 -1.5243 -1.5243 -0.1331 -0.1331 8.9199 8.9199 9.9291 9.9291 11.2757 11.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9659 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1453 PWs) bands (ev): -14.3703 -14.3703 -3.5141 -3.5141 -1.6459 -1.6459 -1.5562 -1.5562 0.1270 0.1270 8.1192 8.1192 10.6458 10.6458 10.6463 10.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1455 PWs) bands (ev): -14.3801 -14.3801 -3.2749 -3.2749 -1.7331 -1.7331 -1.6414 -1.6414 -0.0601 -0.0601 8.6938 8.6938 9.8421 9.8421 11.1891 11.1893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1475 PWs) bands (ev): -14.3168 -14.3168 -3.2874 -3.2874 -1.8747 -1.8747 -1.7892 -1.7892 -0.2538 -0.2538 9.0600 9.0600 9.1922 9.1922 11.8457 11.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1454 PWs) bands (ev): -14.2144 -14.2144 -3.5566 -3.5566 -2.0217 -2.0217 -1.9025 -1.9025 -0.3191 -0.3191 8.6684 8.6684 9.2769 9.2769 11.7184 11.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1467 PWs) bands (ev): -14.1321 -14.1321 -3.7981 -3.7981 -2.3124 -2.3124 -1.9125 -1.9125 -0.1289 -0.1289 8.1942 8.1942 9.6983 9.6983 11.1084 11.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -14.1215 -14.1215 -3.8954 -3.8954 -2.4768 -2.4768 -1.8227 -1.8227 0.1551 0.1551 7.9517 7.9517 9.6993 9.6993 10.6482 10.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1464 PWs) bands (ev): -14.1895 -14.1895 -3.8809 -3.8809 -2.2988 -2.2988 -1.6907 -1.6907 0.3506 0.3506 7.9357 7.9357 9.3837 9.3837 10.4491 10.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1453 PWs) bands (ev): -14.2927 -14.2927 -3.7549 -3.7549 -1.8930 -1.8930 -1.5919 -1.5919 0.3238 0.3238 7.9028 7.9028 9.7629 9.7629 10.4456 10.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1459 PWs) bands (ev): -14.2371 -14.2371 -4.1719 -4.1719 -1.7059 -1.7059 -1.6170 -1.6170 0.6082 0.6082 7.0618 7.0618 10.0021 10.0021 10.0030 10.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -14.2494 -14.2494 -3.9068 -3.9068 -1.8118 -1.8118 -1.7238 -1.7238 0.3114 0.3114 7.6968 7.6968 9.7757 9.7757 10.5918 10.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1454 PWs) bands (ev): -14.2144 -14.2144 -3.5566 -3.5566 -2.0217 -2.0217 -1.9025 -1.9025 -0.3191 -0.3191 8.6684 8.6684 9.2769 9.2769 11.7184 11.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1455 PWs) bands (ev): -14.1512 -14.1512 -3.3757 -3.3757 -2.0842 -2.0842 -2.0025 -2.0025 -1.0096 -1.0096 8.4066 8.4066 9.9866 9.9866 12.8489 12.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1463 PWs) bands (ev): -14.0970 -14.0970 -3.2906 -3.2906 -2.5051 -2.5051 -2.0647 -2.0647 -0.9583 -0.9583 8.3581 8.3581 10.3383 10.3383 12.3778 12.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1472 PWs) bands (ev): -14.0848 -14.0848 -3.3505 -3.3505 -2.9258 -2.9258 -1.9788 -1.9788 -0.4083 -0.4083 8.4276 8.4276 10.1211 10.1211 11.5566 11.5566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -14.1215 -14.1215 -3.8954 -3.8954 -2.4768 -2.4768 -1.8227 -1.8227 0.1551 0.1551 7.9517 7.9517 9.6993 9.6993 10.6482 10.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -14.1846 -14.1846 -4.1864 -4.1864 -1.9495 -1.9495 -1.6825 -1.6825 0.5404 0.5404 7.2177 7.2177 9.8025 9.8025 10.0521 10.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1458 PWs) bands (ev): -14.1796 -14.1796 -4.4120 -4.4120 -1.7300 -1.7300 -1.6414 -1.6414 0.7774 0.7774 6.6773 6.6773 9.7672 9.7672 9.7682 9.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1461 PWs) bands (ev): -14.1659 -14.1659 -4.2480 -4.2480 -1.9017 -1.9017 -1.7430 -1.7430 0.5212 0.5212 7.1516 7.1516 9.7628 9.7628 10.1226 10.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1467 PWs) bands (ev): -14.1321 -14.1321 -3.7981 -3.7981 -2.3124 -2.3124 -1.9125 -1.9125 -0.1289 -0.1289 8.1942 8.1942 9.6983 9.6983 11.1084 11.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1463 PWs) bands (ev): -14.0970 -14.0970 -3.2906 -3.2906 -2.5051 -2.5051 -2.0647 -2.0647 -0.9583 -0.9583 8.3581 8.3581 10.3383 10.3383 12.3778 12.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1428 PWs) bands (ev): -14.0821 -14.0821 -3.1935 -3.1935 -2.1664 -2.1664 -2.0875 -2.0875 -1.6200 -1.6200 8.1351 8.1351 10.8381 10.8381 13.3300 13.3301 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 k = 0.1250 0.2165-0.1531 ( 1455 PWs) bands (ev): -14.3801 -14.3801 -3.2749 -3.2749 -1.7331 -1.7331 -1.6414 -1.6414 -0.0601 -0.0601 8.6938 8.6938 9.8421 9.8421 11.1891 11.1892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -14.4211 -14.4211 -3.1224 -3.1224 -1.7294 -1.7294 -1.5243 -1.5243 -0.1331 -0.1331 8.9199 8.9199 9.9291 9.9291 11.2757 11.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9659 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1450 PWs) bands (ev): -14.2784 -14.2784 -3.5957 -3.5957 -1.9815 -1.9815 -1.7066 -1.7066 0.0797 0.0797 8.4976 8.4976 9.2594 9.2594 10.8917 10.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1462 PWs) bands (ev): -14.1727 -14.1727 -3.8879 -3.8879 -2.1813 -2.1813 -1.8328 -1.8328 0.1890 0.1890 8.0308 8.0308 9.4472 9.4472 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -14.1276 -14.1276 -4.0058 -4.0058 -2.2387 -2.2387 -1.9103 -1.9103 0.2278 0.2278 7.7993 7.7993 9.6908 9.6908 10.5035 10.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -14.2494 -14.2494 -3.9068 -3.9068 -1.8118 -1.8118 -1.7238 -1.7238 0.3114 0.3114 7.6968 7.6968 9.7757 9.7757 10.5918 10.5918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1453 PWs) bands (ev): -14.2927 -14.2927 -3.7549 -3.7549 -1.8930 -1.8930 -1.5919 -1.5919 0.3238 0.3238 7.9028 7.9028 9.7629 9.7629 10.4456 10.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1450 PWs) bands (ev): -14.2784 -14.2784 -3.5957 -3.5957 -1.9815 -1.9815 -1.7066 -1.7066 0.0797 0.0797 8.4976 8.4976 9.2594 9.2594 10.8917 10.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1454 PWs) bands (ev): -14.2144 -14.2144 -3.5566 -3.5566 -2.0217 -2.0217 -1.9025 -1.9025 -0.3191 -0.3191 8.6684 8.6684 9.2769 9.2769 11.7184 11.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1469 PWs) bands (ev): -14.1365 -14.1365 -3.5379 -3.5379 -2.2360 -2.2360 -2.1472 -2.1472 -0.4291 -0.4291 8.7199 8.7199 9.3969 9.3969 11.2754 11.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1466 PWs) bands (ev): -14.0912 -14.0912 -3.4925 -3.4925 -2.6265 -2.6265 -2.2205 -2.2205 -0.2178 -0.2178 8.6789 8.6789 9.6826 9.6826 10.8644 10.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1463 PWs) bands (ev): -14.1066 -14.1066 -3.6692 -3.6692 -2.5921 -2.5921 -2.0587 -2.0587 0.0187 0.0187 8.5173 8.5173 9.4374 9.4374 10.7318 10.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1462 PWs) bands (ev): -14.1727 -14.1727 -3.8879 -3.8879 -2.1813 -2.1813 -1.8328 -1.8328 0.1890 0.1890 8.0308 8.0308 9.4472 9.4472 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1461 PWs) bands (ev): -14.1659 -14.1659 -4.2480 -4.2480 -1.9017 -1.9017 -1.7430 -1.7430 0.5212 0.5212 7.1516 7.1516 9.7628 9.7628 10.1226 10.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -14.1846 -14.1846 -4.1864 -4.1864 -1.9495 -1.9495 -1.6825 -1.6825 0.5404 0.5404 7.2177 7.2177 9.8025 9.8025 10.0521 10.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1462 PWs) bands (ev): -14.1727 -14.1727 -3.8879 -3.8879 -2.1813 -2.1813 -1.8328 -1.8328 0.1890 0.1890 8.0308 8.0308 9.4472 9.4472 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1469 PWs) bands (ev): -14.1365 -14.1365 -3.5379 -3.5379 -2.2360 -2.2360 -2.1472 -2.1472 -0.4291 -0.4291 8.7199 8.7199 9.3969 9.3969 11.2754 11.2754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1463 PWs) bands (ev): -14.0970 -14.0970 -3.2906 -3.2906 -2.5051 -2.5051 -2.0647 -2.0647 -0.9583 -0.9583 8.3581 8.3581 10.3383 10.3383 12.3778 12.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1460 PWs) bands (ev): -14.0782 -14.0782 -3.0613 -3.0613 -2.8037 -2.8037 -2.3059 -2.3059 -0.7330 -0.7330 8.5190 8.5190 10.3985 10.3985 11.3152 11.3152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1466 PWs) bands (ev): -14.0912 -14.0912 -3.4925 -3.4925 -2.6265 -2.6265 -2.2205 -2.2205 -0.2178 -0.2178 8.6789 8.6789 9.6826 9.6826 10.8644 10.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -14.1276 -14.1276 -4.0058 -4.0058 -2.2387 -2.2387 -1.9103 -1.9103 0.2278 0.2278 7.7993 7.7993 9.6908 9.6908 10.5035 10.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1467 PWs) bands (ev): -14.1321 -14.1321 -3.7981 -3.7981 -2.3124 -2.3124 -1.9125 -1.9125 -0.1289 -0.1289 8.1942 8.1942 9.6983 9.6983 11.1084 11.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1462 PWs) bands (ev): -14.1727 -14.1727 -3.8879 -3.8879 -2.1813 -2.1813 -1.8328 -1.8328 0.1890 0.1890 8.0308 8.0308 9.4472 9.4472 10.5901 10.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1464 PWs) bands (ev): -14.1895 -14.1895 -3.8809 -3.8809 -2.2988 -2.2988 -1.6907 -1.6907 0.3506 0.3506 7.9357 7.9357 9.3837 9.3837 10.4491 10.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1466 PWs) bands (ev): -14.0912 -14.0912 -3.4925 -3.4925 -2.6265 -2.6265 -2.2205 -2.2205 -0.2178 -0.2178 8.6789 8.6789 9.6826 9.6826 10.8644 10.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1448 PWs) bands (ev): -14.0742 -14.0742 -3.1330 -3.1330 -2.7375 -2.7375 -2.6683 -2.6683 -0.1781 -0.1781 9.4241 9.4241 9.4495 9.4495 10.2373 10.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -14.1215 -14.1215 -3.8954 -3.8954 -2.4768 -2.4768 -1.8227 -1.8227 0.1551 0.1551 7.9517 7.9517 9.6993 9.6993 10.6482 10.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1452 PWs) bands (ev): -14.1276 -14.1276 -4.0058 -4.0058 -2.2387 -2.2387 -1.9103 -1.9103 0.2278 0.2278 7.7993 7.7993 9.6908 9.6908 10.5035 10.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1463 PWs) bands (ev): -14.1066 -14.1066 -3.6692 -3.6692 -2.5921 -2.5921 -2.0587 -2.0587 0.0187 0.0187 8.5173 8.5173 9.4374 9.4374 10.7318 10.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1466 PWs) bands (ev): -14.0912 -14.0912 -3.4925 -3.4925 -2.6265 -2.6265 -2.2205 -2.2205 -0.2178 -0.2178 8.6789 8.6789 9.6826 9.6826 10.8644 10.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1472 PWs) bands (ev): -14.0848 -14.0848 -3.3505 -3.3505 -2.9258 -2.9258 -1.9788 -1.9788 -0.4083 -0.4083 8.4276 8.4276 10.1211 10.1211 11.5565 11.5566 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 -1.4788 ev ! total energy = -35.59887447 Ry Harris-Foulkes estimate = -35.59887447 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.76142150 Ry hartree contribution = 5.95367552 Ry xc contribution = -11.15940782 Ry ewald contribution = -23.63168968 Ry smearing contrib. (-TS) = -0.00003099 Ry convergence has been achieved in 8 iterations Writing output data file HCl.save init_run : 0.68s CPU 0.75s WALL ( 1 calls) electrons : 7.47s CPU 8.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.23s CPU 0.26s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.17s CPU 6.88s WALL ( 8 calls) sum_band : 1.16s CPU 1.20s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) newd : 0.13s CPU 0.13s WALL ( 9 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 : 5.89s CPU 6.11s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.51s WALL ( 520 calls) addusdens : 0.06s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 3.12s CPU 3.09s WALL ( 1937 calls) s_psi : 0.07s CPU 0.10s WALL ( 1937 calls) g_psi : 0.01s CPU 0.01s WALL ( 1352 calls) cdiaghg : 2.42s CPU 2.62s WALL ( 1872 calls) cegterg:over : 0.16s CPU 0.14s WALL ( 1352 calls) cegterg:upda : 0.10s CPU 0.12s WALL ( 1352 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 520 calls) cdiaghg:chol : 0.16s CPU 0.17s WALL ( 1872 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1872 calls) cdiaghg:para : 0.21s CPU 0.20s WALL ( 3744 calls) Called by h_psi: h_psi:vloc : 2.89s CPU 2.82s WALL ( 1937 calls) h_psi:vnl : 0.22s CPU 0.26s WALL ( 1937 calls) add_vuspsi : 0.10s CPU 0.13s WALL ( 1937 calls) General routines calbec : 0.15s CPU 0.16s WALL ( 2457 calls) fft : 0.02s CPU 0.02s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 3.28s CPU 3.18s WALL ( 100540 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 1.98s CPU 2.01s WALL ( 100871 calls) PWSCF : 9.76s CPU 13.79s WALL This run was terminated on: 17: 1:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=