Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:13:45 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 Ca.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 29 19 5 629 338 56 Max 32 20 6 630 350 61 Sum 1057 703 211 22659 12387 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.4843 a.u. unit-cell volume = 296.4376 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.484269 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Ca 10.00 40.07800 Ca( 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: 22659 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 96, 18) NL pseudopotentials 0.02 Mb ( 48, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 630) G-vector shells 0.00 Mb ( 194) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 96, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 9.99515, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 12.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.33E-05, avg # of iterations = 11.5 total cpu time spent up to now is 7.7 secs total energy = -75.07438580 Ry Harris-Foulkes estimate = -75.07411929 Ry estimated scf accuracy < 0.00144216 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 2.1 total cpu time spent up to now is 9.0 secs total energy = -75.07457056 Ry Harris-Foulkes estimate = -75.07450953 Ry estimated scf accuracy < 0.00011434 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 6.7 total cpu time spent up to now is 11.2 secs total energy = -75.07460342 Ry Harris-Foulkes estimate = -75.07460011 Ry estimated scf accuracy < 0.00000903 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 12.7 secs total energy = -75.07460497 Ry Harris-Foulkes estimate = -75.07460507 Ry estimated scf accuracy < 0.00000023 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 4.8 total cpu time spent up to now is 14.7 secs total energy = -75.07460530 Ry Harris-Foulkes estimate = -75.07460530 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 3.6 total cpu time spent up to now is 16.5 secs total energy = -75.07460530 Ry Harris-Foulkes estimate = -75.07460531 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.1 total cpu time spent up to now is 17.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -37.3765 -37.3765 -18.5502 -18.5502 -18.1680 -18.1680 -18.1680 -18.1680 0.7859 0.7859 7.0214 7.0214 7.0214 7.0214 7.0311 7.0311 8.0433 8.0433 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 ( 1534 PWs) bands (ev): -37.3750 -37.3750 -18.5579 -18.5579 -18.1810 -18.1810 -18.1708 -18.1708 1.0422 1.0422 6.7602 6.7602 7.1061 7.1061 7.1150 7.1150 7.9744 7.9749 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 ( 1546 PWs) bands (ev): -37.3711 -37.3711 -18.5768 -18.5768 -18.2104 -18.2104 -18.1768 -18.1768 1.7734 1.7734 6.1349 6.1349 7.1462 7.1463 7.1591 7.1591 8.0494 8.0506 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 ( 1561 PWs) bands (ev): -37.3672 -37.3672 -18.5971 -18.5971 -18.2377 -18.2377 -18.1829 -18.1829 2.8498 2.8498 5.3174 5.3174 6.9926 6.9926 7.0042 7.0042 8.4532 8.4535 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 ( 1538 PWs) bands (ev): -37.3655 -37.3655 -18.6058 -18.6058 -18.2482 -18.2482 -18.1853 -18.1853 3.7702 3.7702 4.5457 4.5457 6.9103 6.9103 6.9212 6.9212 8.6924 8.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1443-0.0510 ( 1534 PWs) bands (ev): -37.3750 -37.3750 -18.5579 -18.5579 -18.1810 -18.1810 -18.1708 -18.1708 1.0422 1.0422 6.7602 6.7602 7.1061 7.1061 7.1150 7.1150 7.9736 7.9752 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 ( 1531 PWs) bands (ev): -37.3744 -37.3744 -18.5602 -18.5602 -18.1821 -18.1821 -18.1748 -18.1748 1.1269 1.1269 6.6980 6.6980 7.1545 7.1545 7.1620 7.1620 7.7150 7.7150 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 ( 1546 PWs) bands (ev): -37.3713 -37.3713 -18.5749 -18.5749 -18.2048 -18.2048 -18.1811 -18.1811 1.6985 1.6985 6.2635 6.2635 7.1193 7.1194 7.2772 7.2776 7.6573 7.6573 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 ( 1575 PWs) bands (ev): -37.3674 -37.3674 -18.5943 -18.5943 -18.2321 -18.2321 -18.1883 -18.1883 2.6665 2.6665 5.6106 5.6106 6.7980 6.7980 7.2022 7.2022 8.1612 8.1612 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 ( 1555 PWs) bands (ev): -37.3650 -37.3650 -18.6064 -18.6064 -18.2476 -18.2476 -18.1926 -18.1926 3.7944 3.7944 4.7523 4.7523 6.6530 6.6531 7.0815 7.0816 8.7015 8.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1554 PWs) bands (ev): -37.3655 -37.3655 -18.6036 -18.6036 -18.2443 -18.2443 -18.1915 -18.1915 3.4318 3.4318 5.0714 5.0714 6.6575 6.6575 7.0978 7.0978 8.3921 8.3921 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 ( 1562 PWs) bands (ev): -37.3687 -37.3687 -18.5878 -18.5878 -18.2238 -18.2238 -18.1852 -18.1852 2.3101 2.3101 5.8833 5.8833 6.8324 6.8324 7.2789 7.2789 7.8533 7.8533 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 ( 1552 PWs) bands (ev): -37.3726 -37.3726 -18.5690 -18.5690 -18.1973 -18.1973 -18.1767 -18.1767 1.4571 1.4571 6.4423 6.4423 7.0702 7.0702 7.2942 7.2942 7.6973 7.6973 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 ( 1546 PWs) bands (ev): -37.3711 -37.3711 -18.5768 -18.5768 -18.2104 -18.2104 -18.1768 -18.1768 1.7734 1.7734 6.1349 6.1349 7.1462 7.1464 7.1591 7.1593 8.0494 8.0553 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 ( 1546 PWs) bands (ev): -37.3713 -37.3713 -18.5749 -18.5749 -18.2048 -18.2048 -18.1811 -18.1811 1.6985 1.6985 6.2635 6.2635 7.1193 7.1194 7.2772 7.2772 7.6573 7.6573 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 ( 1587 PWs) bands (ev): -37.3693 -37.3693 -18.5841 -18.5841 -18.2144 -18.2144 -18.1909 -18.1909 2.0884 2.0884 6.0516 6.0516 6.9143 6.9143 7.5730 7.5730 7.5825 7.5825 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 ( 1563 PWs) bands (ev): -37.3661 -37.3661 -18.5985 -18.5985 -18.2335 -18.2335 -18.1995 -18.1995 2.8814 2.8814 5.6996 5.6996 6.4225 6.4225 7.6910 7.6910 8.0632 8.0632 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 ( 1564 PWs) bands (ev): -37.3637 -37.3637 -18.6095 -18.6095 -18.2472 -18.2472 -18.2071 -18.2071 3.9329 3.9329 5.1611 5.1611 6.1288 6.1288 7.5578 7.5578 8.7450 8.7502 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 ( 1560 PWs) bands (ev): -37.3635 -37.3635 -18.6103 -18.6103 -18.2489 -18.2489 -18.2078 -18.2078 4.2881 4.2881 5.0097 5.0097 5.9780 5.9780 7.4468 7.4468 8.4262 8.4262 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 ( 1564 PWs) bands (ev): -37.3655 -37.3655 -18.6014 -18.6014 -18.2391 -18.2391 -18.1989 -18.1989 3.2248 3.2248 5.6957 5.6957 6.1517 6.1517 7.4224 7.4224 7.9554 7.9554 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 ( 1562 PWs) bands (ev): -37.3687 -37.3687 -18.5878 -18.5878 -18.2238 -18.2238 -18.1852 -18.1852 2.3101 2.3101 5.8833 5.8833 6.8324 6.8324 7.2789 7.2789 7.8533 7.8533 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 ( 1561 PWs) bands (ev): -37.3672 -37.3672 -18.5971 -18.5971 -18.2377 -18.2377 -18.1829 -18.1829 2.8498 2.8498 5.3174 5.3174 6.9926 6.9926 7.0042 7.0042 8.4532 8.4534 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 ( 1575 PWs) bands (ev): -37.3674 -37.3674 -18.5943 -18.5943 -18.2321 -18.2321 -18.1883 -18.1883 2.6665 2.6665 5.6106 5.6106 6.7980 6.7980 7.2022 7.2022 8.1612 8.1612 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 ( 1563 PWs) bands (ev): -37.3661 -37.3661 -18.5985 -18.5985 -18.2335 -18.2335 -18.1995 -18.1995 2.8814 2.8814 5.6996 5.6996 6.4225 6.4225 7.6910 7.6911 8.0632 8.0632 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 ( 1572 PWs) bands (ev): -37.3640 -37.3640 -18.6077 -18.6077 -18.2445 -18.2445 -18.2066 -18.2066 3.4307 3.4307 5.5302 5.5302 6.0935 6.0935 8.2760 8.2760 8.2874 8.2875 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 ( 1573 PWs) bands (ev): -37.3624 -37.3624 -18.6148 -18.6148 -18.2524 -18.2524 -18.2134 -18.2134 4.1768 4.1768 5.3620 5.3620 5.7478 5.7478 8.2510 8.2510 8.7921 8.7921 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 ( 1568 PWs) bands (ev): -37.3622 -37.3622 -18.6151 -18.6151 -18.2518 -18.2518 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5232 7.9023 7.9024 8.6090 8.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1560 PWs) bands (ev): -37.3635 -37.3635 -18.6103 -18.6103 -18.2489 -18.2489 -18.2078 -18.2078 4.2881 4.2881 5.0097 5.0097 5.9780 5.9780 7.4468 7.4468 8.4262 8.4262 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 ( 1554 PWs) bands (ev): -37.3655 -37.3655 -18.6036 -18.6036 -18.2443 -18.2443 -18.1915 -18.1915 3.4318 3.4318 5.0714 5.0714 6.6575 6.6575 7.0978 7.0978 8.3921 8.3921 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 ( 1538 PWs) bands (ev): -37.3655 -37.3655 -18.6058 -18.6058 -18.2482 -18.2482 -18.1853 -18.1853 3.7702 3.7702 4.5457 4.5457 6.9103 6.9103 6.9212 6.9212 8.6921 8.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5774 0.3572 ( 1555 PWs) bands (ev): -37.3650 -37.3650 -18.6064 -18.6064 -18.2476 -18.2476 -18.1926 -18.1926 3.7944 3.7944 4.7523 4.7523 6.6530 6.6530 7.0815 7.0815 8.7008 8.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1564 PWs) bands (ev): -37.3637 -37.3637 -18.6095 -18.6095 -18.2472 -18.2472 -18.2071 -18.2071 3.9329 3.9329 5.1610 5.1611 6.1288 6.1288 7.5578 7.5578 8.7468 8.7496 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 ( 1573 PWs) bands (ev): -37.3624 -37.3624 -18.6148 -18.6148 -18.2524 -18.2524 -18.2134 -18.2134 4.1768 4.1768 5.3620 5.3620 5.7478 5.7478 8.2510 8.2510 8.7920 8.7921 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 ( 1588 PWs) bands (ev): -37.3619 -37.3619 -18.6177 -18.6177 -18.2568 -18.2568 -18.2132 -18.2132 4.3232 4.3232 5.3388 5.3388 5.6308 5.6308 8.6872 8.6885 8.8629 8.8703 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 ( 1546 PWs) bands (ev): -37.3713 -37.3713 -18.5749 -18.5749 -18.2048 -18.2048 -18.1811 -18.1811 1.6985 1.6985 6.2635 6.2635 7.1193 7.1193 7.2772 7.2772 7.6573 7.6573 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 ( 1552 PWs) bands (ev): -37.3726 -37.3726 -18.5690 -18.5690 -18.1973 -18.1973 -18.1767 -18.1767 1.4571 1.4571 6.4423 6.4423 7.0702 7.0702 7.2942 7.2942 7.6973 7.6973 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 ( 1558 PWs) bands (ev): -37.3682 -37.3682 -18.5894 -18.5894 -18.2234 -18.2234 -18.1911 -18.1911 2.3890 2.3890 5.9346 5.9346 6.6723 6.6723 7.5518 7.5518 7.6784 7.6784 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 ( 1560 PWs) bands (ev): -37.3650 -37.3650 -18.6039 -18.6039 -18.2417 -18.2417 -18.2008 -18.2008 3.4103 3.4103 5.4351 5.4351 6.2771 6.2771 7.4004 7.4004 8.2115 8.2115 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 ( 1556 PWs) bands (ev): -37.3637 -37.3637 -18.6100 -18.6100 -18.2491 -18.2491 -18.2049 -18.2049 4.4141 4.4141 4.6495 4.6495 6.2193 6.2193 7.3081 7.3081 8.5391 8.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6968 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1575 PWs) bands (ev): -37.3674 -37.3674 -18.5943 -18.5943 -18.2321 -18.2321 -18.1883 -18.1883 2.6665 2.6665 5.6106 5.6106 6.7980 6.7980 7.2022 7.2022 8.1612 8.1612 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 ( 1562 PWs) bands (ev): -37.3687 -37.3687 -18.5878 -18.5878 -18.2238 -18.2238 -18.1852 -18.1852 2.3101 2.3101 5.8833 5.8833 6.8324 6.8324 7.2789 7.2789 7.8533 7.8533 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 ( 1558 PWs) bands (ev): -37.3682 -37.3682 -18.5894 -18.5894 -18.2234 -18.2234 -18.1911 -18.1911 2.3890 2.3890 5.9346 5.9346 6.6723 6.6724 7.5518 7.5518 7.6784 7.6784 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 ( 1563 PWs) bands (ev): -37.3661 -37.3661 -18.5985 -18.5985 -18.2335 -18.2335 -18.1995 -18.1995 2.8814 2.8814 5.6996 5.6996 6.4225 6.4225 7.6910 7.6911 8.0632 8.0633 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 ( 1553 PWs) bands (ev): -37.3637 -37.3637 -18.6088 -18.6088 -18.2449 -18.2449 -18.2095 -18.2095 3.6964 3.6964 5.5092 5.5092 5.9679 5.9679 7.8620 7.8620 8.3222 8.3222 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 ( 1566 PWs) bands (ev): -37.3624 -37.3624 -18.6140 -18.6140 -18.2495 -18.2495 -18.2176 -18.2176 4.6225 4.6225 5.1651 5.1651 5.7107 5.7107 7.5598 7.5598 8.6144 8.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9438 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1564 PWs) bands (ev): -37.3629 -37.3629 -18.6118 -18.6118 -18.2479 -18.2479 -18.2145 -18.2145 4.3500 4.3500 5.4930 5.4930 5.5519 5.5519 7.4852 7.4852 8.4245 8.4246 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 ( 1560 PWs) bands (ev): -37.3650 -37.3650 -18.6039 -18.6039 -18.2417 -18.2417 -18.2008 -18.2008 3.4103 3.4103 5.4351 5.4351 6.2771 6.2771 7.4004 7.4004 8.2115 8.2115 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 ( 1555 PWs) bands (ev): -37.3650 -37.3650 -18.6064 -18.6064 -18.2476 -18.2476 -18.1926 -18.1926 3.7944 3.7944 4.7523 4.7523 6.6530 6.6531 7.0815 7.0816 8.7008 8.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1554 PWs) bands (ev): -37.3655 -37.3655 -18.6036 -18.6036 -18.2443 -18.2443 -18.1915 -18.1915 3.4318 3.4318 5.0714 5.0714 6.6575 6.6575 7.0978 7.0978 8.3921 8.3921 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 ( 1560 PWs) bands (ev): -37.3650 -37.3650 -18.6039 -18.6039 -18.2417 -18.2417 -18.2008 -18.2008 3.4103 3.4103 5.4351 5.4351 6.2771 6.2771 7.4004 7.4004 8.2115 8.2115 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 ( 1553 PWs) bands (ev): -37.3637 -37.3637 -18.6088 -18.6088 -18.2449 -18.2449 -18.2095 -18.2095 3.6964 3.6964 5.5092 5.5092 5.9679 5.9679 7.8620 7.8620 8.3222 8.3222 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 ( 1573 PWs) bands (ev): -37.3624 -37.3624 -18.6148 -18.6148 -18.2524 -18.2524 -18.2134 -18.2134 4.1768 4.1768 5.3620 5.3620 5.7478 5.7478 8.2510 8.2510 8.7921 8.7921 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 ( 1568 PWs) bands (ev): -37.3619 -37.3619 -18.6167 -18.6167 -18.2531 -18.2531 -18.2181 -18.2181 4.5874 4.5874 5.3496 5.3496 5.5492 5.5493 7.9833 7.9835 8.8686 9.1401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1566 PWs) bands (ev): -37.3624 -37.3624 -18.6140 -18.6140 -18.2495 -18.2495 -18.2176 -18.2176 4.6225 4.6225 5.1651 5.1651 5.7107 5.7107 7.5598 7.5598 8.6144 8.6144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9438 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1556 PWs) bands (ev): -37.3637 -37.3637 -18.6100 -18.6100 -18.2491 -18.2491 -18.2049 -18.2049 4.4141 4.4141 4.6495 4.6495 6.2193 6.2193 7.3081 7.3081 8.5391 8.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6968 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1564 PWs) bands (ev): -37.3637 -37.3637 -18.6095 -18.6095 -18.2472 -18.2472 -18.2071 -18.2071 3.9329 3.9329 5.1610 5.1611 6.1288 6.1288 7.5578 7.5578 8.7444 8.7484 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 ( 1560 PWs) bands (ev): -37.3650 -37.3650 -18.6039 -18.6039 -18.2417 -18.2417 -18.2008 -18.2008 3.4103 3.4103 5.4351 5.4351 6.2771 6.2771 7.4004 7.4004 8.2115 8.2115 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 ( 1564 PWs) bands (ev): -37.3655 -37.3655 -18.6014 -18.6014 -18.2391 -18.2391 -18.1989 -18.1989 3.2248 3.2248 5.6957 5.6957 6.1517 6.1517 7.4224 7.4224 7.9554 7.9554 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 ( 1566 PWs) bands (ev): -37.3624 -37.3624 -18.6140 -18.6140 -18.2495 -18.2495 -18.2176 -18.2176 4.6225 4.6225 5.1651 5.1651 5.7107 5.7107 7.5598 7.5598 8.6144 8.6144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9438 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6157 -18.6157 -18.2480 -18.2480 -18.2247 -18.2247 4.9606 4.9606 5.4094 5.4094 5.4220 5.4220 7.2060 7.2060 8.8696 8.8697 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 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1560 PWs) bands (ev): -37.3635 -37.3635 -18.6103 -18.6103 -18.2489 -18.2489 -18.2078 -18.2078 4.2881 4.2881 5.0097 5.0097 5.9780 5.9780 7.4468 7.4468 8.4262 8.4263 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 ( 1556 PWs) bands (ev): -37.3637 -37.3637 -18.6100 -18.6100 -18.2491 -18.2491 -18.2049 -18.2049 4.4141 4.4141 4.6495 4.6495 6.2193 6.2193 7.3081 7.3081 8.5391 8.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6968 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1564 PWs) bands (ev): -37.3629 -37.3629 -18.6118 -18.6118 -18.2479 -18.2479 -18.2145 -18.2145 4.3500 4.3500 5.4930 5.4930 5.5519 5.5519 7.4852 7.4852 8.4245 8.4245 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 ( 1566 PWs) bands (ev): -37.3624 -37.3624 -18.6140 -18.6140 -18.2495 -18.2495 -18.2176 -18.2176 4.6225 4.6225 5.1651 5.1651 5.7107 5.7107 7.5598 7.5598 8.6144 8.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9438 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1568 PWs) bands (ev): -37.3622 -37.3622 -18.6151 -18.6151 -18.2518 -18.2518 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5233 7.9023 7.9025 8.6090 8.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6609 ev ! total energy = -75.07460530 Ry Harris-Foulkes estimate = -75.07460530 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -39.96601447 Ry hartree contribution = 20.21561881 Ry xc contribution = -12.00676057 Ry ewald contribution = -43.31734867 Ry smearing contrib. (-TS) = -0.00010040 Ry convergence has been achieved in 7 iterations Writing output data file Ca.save init_run : 0.41s CPU 0.80s WALL ( 1 calls) electrons : 13.54s CPU 16.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.47s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.94s CPU 14.19s WALL ( 8 calls) sum_band : 1.45s CPU 1.51s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.11s CPU 0.13s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1105 calls) cegterg : 11.66s CPU 11.91s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.51s WALL ( 520 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 5.57s CPU 5.59s WALL ( 3270 calls) s_psi : 0.14s CPU 0.15s WALL ( 3270 calls) g_psi : 0.00s CPU 0.01s WALL ( 2685 calls) cdiaghg : 5.42s CPU 5.51s WALL ( 3140 calls) cegterg:over : 0.18s CPU 0.28s WALL ( 2685 calls) cegterg:upda : 0.22s CPU 0.25s WALL ( 2685 calls) cegterg:last : 0.11s CPU 0.11s WALL ( 643 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 3140 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 3140 calls) cdiaghg:para : 0.35s CPU 0.42s WALL ( 6280 calls) Called by h_psi: h_psi:vloc : 5.23s CPU 5.21s WALL ( 3270 calls) h_psi:vnl : 0.32s CPU 0.37s WALL ( 3270 calls) add_vuspsi : 0.15s CPU 0.19s WALL ( 3270 calls) General routines calbec : 0.20s CPU 0.22s WALL ( 3790 calls) fft : 0.03s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 5.61s CPU 5.61s WALL ( 138548 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 2.64s CPU 2.80s WALL ( 138854 calls) PWSCF : 15.58s CPU 23.54s WALL This run was terminated on: 16:14: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=