Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:37:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 5 650 322 55 Max 30 20 6 655 338 59 Sum 1069 685 211 23505 11935 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.0535 a.u. unit-cell volume = 248.1377 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.053466 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 F 7.00 18.99840 F( 1.00) 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: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11935 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 86, 32) NL pseudopotentials 0.04 Mb ( 43, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 655) G-vector shells 0.00 Mb ( 214) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 86, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) 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 23.99515, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 19.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 7.0 secs total energy = -172.87940919 Ry Harris-Foulkes estimate = -173.11152094 Ry estimated scf accuracy < 0.33272108 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 4.9 total cpu time spent up to now is 10.1 secs total energy = -172.95464500 Ry Harris-Foulkes estimate = -173.12107355 Ry estimated scf accuracy < 0.33922361 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.9 total cpu time spent up to now is 12.4 secs total energy = -173.02792528 Ry Harris-Foulkes estimate = -173.02768317 Ry estimated scf accuracy < 0.00228719 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-06, avg # of iterations = 5.3 total cpu time spent up to now is 16.2 secs total energy = -173.02957529 Ry Harris-Foulkes estimate = -173.02961132 Ry estimated scf accuracy < 0.00010229 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 4.1 total cpu time spent up to now is 19.0 secs total energy = -173.02960584 Ry Harris-Foulkes estimate = -173.02960886 Ry estimated scf accuracy < 0.00000601 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 3.6 total cpu time spent up to now is 21.7 secs total energy = -173.02960805 Ry Harris-Foulkes estimate = -173.02960817 Ry estimated scf accuracy < 0.00000073 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.3 total cpu time spent up to now is 23.8 secs total energy = -173.02960815 Ry Harris-Foulkes estimate = -173.02960817 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 3.7 total cpu time spent up to now is 26.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -31.1239 -31.1239 -15.7469 -15.7469 -14.8152 -14.8152 -12.3056 -12.3056 -11.9288 -11.9288 -11.9288 -11.9288 1.9572 1.9572 2.0047 2.0047 2.0047 2.0047 4.1187 4.1187 4.1880 4.1880 4.1880 4.1880 12.3616 12.3616 13.9976 13.9976 13.9976 13.9976 16.4930 16.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -31.1154 -31.1154 -15.7987 -15.7987 -14.8664 -14.8664 -12.2871 -12.2871 -11.9385 -11.9385 -11.8743 -11.8743 2.0514 2.0514 2.0885 2.0885 2.1559 2.1559 3.9550 3.9550 4.0693 4.0693 4.1063 4.1063 12.7801 12.7801 14.0414 14.0414 14.0425 14.0425 16.3197 16.3198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1468 PWs) bands (ev): -31.0946 -31.0946 -15.8893 -15.8893 -15.0295 -15.0295 -12.2691 -12.2691 -11.9619 -11.9619 -11.7049 -11.7049 2.2699 2.2699 2.3052 2.3052 2.5359 2.5359 3.5406 3.5406 3.8585 3.8585 3.9025 3.9025 13.6871 13.6871 14.1419 14.1419 14.1451 14.1451 16.0550 16.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -31.0737 -31.0737 -15.9309 -15.9309 -15.2427 -15.2427 -12.2717 -12.2717 -11.9851 -11.9851 -11.5042 -11.5042 2.5221 2.5221 2.5576 2.5576 2.9016 2.9016 3.1878 3.1878 3.6274 3.6274 3.6741 3.6741 14.2333 14.2333 14.2385 14.2385 14.4555 14.4555 15.9321 15.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1476 PWs) bands (ev): -31.0650 -31.0650 -15.9286 -15.9286 -15.3498 -15.3498 -12.2757 -12.2757 -11.9946 -11.9946 -11.4162 -11.4162 2.6490 2.6490 2.6843 2.6843 3.0311 3.0311 3.0727 3.0727 3.5119 3.5119 3.5605 3.5605 14.2684 14.2684 14.2739 14.2739 14.8656 14.8656 15.6970 15.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1456 PWs) bands (ev): -31.1154 -31.1154 -15.7987 -15.7987 -14.8664 -14.8664 -12.2871 -12.2871 -11.9385 -11.9385 -11.8743 -11.8743 2.0514 2.0514 2.0885 2.0885 2.1559 2.1559 3.9550 3.9550 4.0693 4.0693 4.1063 4.1063 12.7801 12.7801 14.0414 14.0414 14.0425 14.0425 16.3197 16.3198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1459 PWs) bands (ev): -31.1125 -31.1125 -15.8199 -15.8199 -14.8755 -14.8755 -12.2881 -12.2881 -11.9533 -11.9533 -11.8415 -11.8415 2.0408 2.0408 2.0718 2.0718 2.3023 2.3023 3.6603 3.6603 4.1568 4.1568 4.2001 4.2001 12.9172 12.9172 13.9702 13.9702 14.1357 14.1357 16.2784 16.2784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -31.0958 -31.0958 -15.9008 -15.9008 -14.9936 -14.9936 -12.2741 -12.2741 -11.9654 -11.9654 -11.7167 -11.7167 2.1832 2.1832 2.2145 2.2145 2.6940 2.6940 3.1893 3.1893 4.0576 4.0576 4.1129 4.1129 13.5365 13.5365 14.1082 14.1082 14.2792 14.2792 15.9608 15.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1476 PWs) bands (ev): -31.0750 -31.0750 -15.9403 -15.9403 -15.2155 -15.2155 -12.2578 -12.2578 -11.9578 -11.9578 -11.5598 -11.5598 2.3916 2.3916 2.4240 2.4240 2.8192 2.8192 3.1528 3.1528 3.8407 3.8407 3.9017 3.9017 13.7433 13.7433 14.3782 14.3782 14.6864 14.6864 15.7280 15.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0622 -31.0622 -15.9080 -15.9080 -15.4129 -15.4129 -12.2477 -12.2477 -11.9469 -11.9469 -11.4599 -11.4599 2.4214 2.4214 2.6549 2.6549 2.7301 2.7301 3.4259 3.4259 3.6119 3.6119 3.7534 3.7534 13.8446 13.8446 14.3758 14.3758 14.8928 14.8928 15.6569 15.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1485 PWs) bands (ev): -31.0651 -31.0651 -15.9049 -15.9049 -15.3848 -15.3848 -12.2399 -12.2399 -11.9402 -11.9402 -11.4962 -11.4962 2.3247 2.3247 2.7681 2.7681 2.8427 2.8427 3.2884 3.2884 3.4199 3.4199 3.9298 3.9298 13.8705 13.8705 14.2846 14.2846 14.8677 14.8677 15.6704 15.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0819 -31.0819 -15.9153 -15.9153 -15.1642 -15.1642 -12.2427 -12.2427 -11.9393 -11.9393 -11.6436 -11.6436 2.1967 2.1967 2.5532 2.5532 2.9068 2.9068 3.1418 3.1418 3.5632 3.5632 4.1190 4.1190 13.7940 13.7940 14.1551 14.1551 14.5617 14.5617 15.7786 15.7786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1464 PWs) bands (ev): -31.1027 -31.1027 -15.8609 -15.8609 -14.9579 -14.9579 -12.2669 -12.2669 -11.9431 -11.9431 -11.7922 -11.7922 2.0888 2.0888 2.2564 2.2564 2.4514 2.4514 3.5836 3.5836 3.8471 3.8471 4.1930 4.1930 13.3299 13.3299 14.0538 14.0538 14.1694 14.1694 16.0752 16.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1468 PWs) bands (ev): -31.0946 -31.0946 -15.8893 -15.8893 -15.0295 -15.0295 -12.2691 -12.2691 -11.9619 -11.9619 -11.7049 -11.7049 2.2699 2.2699 2.3052 2.3052 2.5359 2.5359 3.5406 3.5406 3.8585 3.8585 3.9025 3.9025 13.6871 13.6871 14.1419 14.1419 14.1451 14.1451 16.0550 16.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -31.0958 -31.0958 -15.9008 -15.9008 -14.9936 -14.9936 -12.2741 -12.2741 -11.9654 -11.9654 -11.7167 -11.7167 2.1832 2.1832 2.2145 2.2145 2.6940 2.6940 3.1893 3.1893 4.0576 4.0576 4.1129 4.1129 13.5365 13.5365 14.1082 14.1082 14.2792 14.2792 15.9608 15.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -31.0849 -31.0849 -15.9804 -15.9804 -15.0169 -15.0169 -12.3023 -12.3023 -12.0122 -12.0122 -11.5840 -11.5840 2.2415 2.2415 2.2650 2.2650 2.6153 2.6153 3.1062 3.1062 4.1465 4.1465 4.1891 4.1891 13.4632 13.4632 14.4933 14.4933 14.6309 14.6309 15.6767 15.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1481 PWs) bands (ev): -31.0681 -31.0681 -16.0287 -16.0287 -15.1673 -15.1673 -12.2926 -12.2926 -12.0069 -12.0069 -11.4626 -11.4626 2.1650 2.1650 2.4095 2.4095 2.4316 2.4316 3.5844 3.5844 4.0393 4.0393 4.0815 4.0815 13.3322 13.3322 14.6493 14.6493 15.2264 15.2264 15.4343 15.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0553 -31.0553 -15.9610 -15.9610 -15.4226 -15.4226 -12.2557 -12.2557 -11.9176 -11.9176 -11.4433 -11.4433 1.9856 1.9856 2.5140 2.5140 2.6471 2.6471 3.7838 3.7838 3.8964 3.8964 3.9860 3.9860 13.3270 13.3270 14.6450 14.6450 14.9677 14.9677 15.4589 15.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1490 PWs) bands (ev): -31.0541 -31.0541 -15.8069 -15.8069 -15.6239 -15.6239 -12.2250 -12.2250 -11.8088 -11.8088 -11.5391 -11.5391 2.0266 2.0266 2.5435 2.5435 2.9069 2.9069 3.4021 3.4021 3.7511 3.7511 4.1549 4.1549 13.4170 13.4170 14.4962 14.4962 14.9584 14.9584 15.3913 15.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0651 -31.0651 -15.8777 -15.8777 -15.4227 -15.4227 -12.2116 -12.2116 -11.8286 -11.8286 -11.6258 -11.6258 2.1160 2.1160 2.7342 2.7342 2.9380 2.9380 3.2383 3.2383 3.4031 3.4031 4.2100 4.2100 13.5754 13.5754 14.2981 14.2981 15.0201 15.0201 15.4451 15.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0819 -31.0819 -15.9153 -15.9153 -15.1642 -15.1642 -12.2427 -12.2427 -11.9393 -11.9393 -11.6436 -11.6436 2.1967 2.1967 2.5532 2.5532 2.9068 2.9068 3.1418 3.1418 3.5632 3.5632 4.1190 4.1190 13.7940 13.7940 14.1551 14.1551 14.5617 14.5617 15.7786 15.7786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -31.0737 -31.0737 -15.9309 -15.9309 -15.2427 -15.2427 -12.2717 -12.2717 -11.9851 -11.9851 -11.5042 -11.5042 2.5221 2.5221 2.5576 2.5576 2.9016 2.9016 3.1878 3.1878 3.6274 3.6274 3.6741 3.6741 14.2333 14.2333 14.2385 14.2385 14.4555 14.4555 15.9321 15.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1476 PWs) bands (ev): -31.0750 -31.0750 -15.9403 -15.9403 -15.2155 -15.2155 -12.2578 -12.2578 -11.9578 -11.9578 -11.5598 -11.5598 2.3916 2.3916 2.4240 2.4240 2.8192 2.8192 3.1528 3.1528 3.8407 3.8407 3.9017 3.9017 13.7433 13.7433 14.3782 14.3782 14.6864 14.6864 15.7280 15.7281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1481 PWs) bands (ev): -31.0681 -31.0681 -16.0287 -16.0287 -15.1673 -15.1673 -12.2926 -12.2926 -12.0069 -12.0069 -11.4626 -11.4626 2.1650 2.1650 2.4095 2.4095 2.4316 2.4316 3.5844 3.5844 4.0393 4.0393 4.0815 4.0815 13.3322 13.3322 14.6493 14.6493 15.2264 15.2264 15.4343 15.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1479 PWs) bands (ev): -31.0571 -31.0571 -16.1232 -16.1232 -15.1529 -15.1529 -12.3424 -12.3424 -12.0704 -12.0704 -11.3078 -11.3078 1.7162 1.7162 2.5040 2.5040 2.5218 2.5218 4.0155 4.0155 4.0601 4.0601 4.1016 4.1016 13.0530 13.0530 14.8918 14.8918 14.9319 14.9319 16.0513 16.0513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1483 PWs) bands (ev): -31.0485 -31.0485 -16.1096 -16.1096 -15.2861 -15.2861 -12.3165 -12.3165 -12.0373 -12.0373 -11.2745 -11.2745 1.5461 1.5461 2.5801 2.5801 2.6491 2.6491 3.9408 3.9408 4.0180 4.0180 4.3012 4.3012 12.9836 12.9836 14.7087 14.7087 14.9428 14.9428 15.7723 15.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1480 PWs) bands (ev): -31.0472 -31.0472 -15.9554 -15.9554 -15.5194 -15.5194 -12.2602 -12.2602 -11.8950 -11.8950 -11.3967 -11.3967 1.6941 1.6941 2.5275 2.5275 2.7968 2.7968 3.6799 3.6799 3.9588 3.9588 4.3225 4.3225 13.1281 13.1281 14.7627 14.7627 14.7810 14.7810 15.4518 15.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1490 PWs) bands (ev): -31.0541 -31.0541 -15.8069 -15.8069 -15.6239 -15.6239 -12.2250 -12.2250 -11.8088 -11.8088 -11.5391 -11.5391 2.0266 2.0266 2.5435 2.5435 2.9069 2.9069 3.4021 3.4021 3.7511 3.7511 4.1549 4.1549 13.4170 13.4170 14.4962 14.4962 14.9584 14.9584 15.3913 15.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1485 PWs) bands (ev): -31.0651 -31.0651 -15.9049 -15.9049 -15.3848 -15.3848 -12.2399 -12.2399 -11.9402 -11.9402 -11.4962 -11.4962 2.3247 2.3247 2.7681 2.7681 2.8427 2.8427 3.2884 3.2884 3.4199 3.4199 3.9298 3.9298 13.8705 13.8705 14.2846 14.2846 14.8677 14.8677 15.6704 15.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1476 PWs) bands (ev): -31.0650 -31.0650 -15.9286 -15.9286 -15.3498 -15.3498 -12.2757 -12.2757 -11.9946 -11.9946 -11.4162 -11.4162 2.6490 2.6490 2.6843 2.6843 3.0311 3.0311 3.0727 3.0727 3.5119 3.5119 3.5605 3.5605 14.2684 14.2684 14.2739 14.2739 14.8656 14.8656 15.6970 15.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0622 -31.0622 -15.9080 -15.9080 -15.4129 -15.4129 -12.2477 -12.2477 -11.9469 -11.9469 -11.4599 -11.4599 2.4214 2.4214 2.6549 2.6549 2.7301 2.7301 3.4259 3.4259 3.6119 3.6119 3.7534 3.7534 13.8446 13.8446 14.3758 14.3758 14.8928 14.8928 15.6569 15.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0553 -31.0553 -15.9610 -15.9610 -15.4226 -15.4226 -12.2557 -12.2557 -11.9176 -11.9176 -11.4433 -11.4433 1.9856 1.9856 2.5140 2.5140 2.6471 2.6471 3.7838 3.7838 3.8964 3.8964 3.9860 3.9860 13.3270 13.3270 14.6450 14.6450 14.9677 14.9677 15.4589 15.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1483 PWs) bands (ev): -31.0485 -31.0485 -16.1096 -16.1096 -15.2861 -15.2861 -12.3165 -12.3165 -12.0373 -12.0373 -11.2745 -11.2745 1.5461 1.5461 2.5801 2.5801 2.6491 2.6491 3.9408 3.9408 4.0180 4.0180 4.3012 4.3012 12.9836 12.9836 14.7087 14.7087 14.9428 14.9428 15.7723 15.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1524 PWs) bands (ev): -31.0456 -31.0456 -16.1783 -16.1783 -15.2079 -15.2079 -12.3618 -12.3618 -12.0946 -12.0946 -11.1918 -11.1918 1.3724 1.3724 2.6433 2.6433 2.6594 2.6594 3.9888 3.9888 4.0297 4.0297 4.4366 4.4366 12.8465 12.8465 14.5636 14.5636 15.0751 15.0751 15.9960 15.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1471 PWs) bands (ev): -31.0958 -31.0958 -15.9008 -15.9008 -14.9936 -14.9936 -12.2741 -12.2741 -11.9654 -11.9654 -11.7167 -11.7167 2.1832 2.1832 2.2145 2.2145 2.6940 2.6940 3.1893 3.1893 4.0576 4.0576 4.1129 4.1129 13.5365 13.5365 14.1082 14.1082 14.2792 14.2792 15.9608 15.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1464 PWs) bands (ev): -31.1027 -31.1027 -15.8609 -15.8609 -14.9579 -14.9579 -12.2669 -12.2669 -11.9431 -11.9431 -11.7922 -11.7922 2.0888 2.0888 2.2564 2.2564 2.4514 2.4514 3.5836 3.5836 3.8471 3.8471 4.1930 4.1930 13.3299 13.3299 14.0538 14.0538 14.1694 14.1694 16.0752 16.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1476 PWs) bands (ev): -31.0791 -31.0791 -15.9518 -15.9518 -15.1458 -15.1458 -12.2570 -12.2570 -11.9550 -11.9550 -11.6073 -11.6073 2.1970 2.1970 2.4741 2.4741 2.7154 2.7154 3.1540 3.1540 3.8252 3.8252 4.1882 4.1882 13.5696 13.5696 14.3632 14.3632 14.7671 14.7671 15.6104 15.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1483 PWs) bands (ev): -31.0623 -31.0623 -15.9216 -15.9216 -15.3970 -15.3970 -12.2378 -12.2378 -11.8849 -11.8849 -11.5354 -11.5354 2.2237 2.2237 2.4085 2.4085 2.8006 2.8006 3.5266 3.5266 3.6187 3.6187 4.1098 4.1098 13.5104 13.5104 14.4443 14.4443 15.0437 15.0437 15.4243 15.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1494 PWs) bands (ev): -31.0553 -31.0553 -15.8466 -15.8466 -15.5662 -15.5662 -12.2354 -12.2354 -11.8407 -11.8407 -11.5109 -11.5109 2.2340 2.2340 2.3136 2.3136 2.9779 2.9779 3.3853 3.3853 3.8639 3.8639 3.9757 3.9757 13.5104 13.5104 14.4757 14.4757 14.9532 14.9533 15.4286 15.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1476 PWs) bands (ev): -31.0750 -31.0750 -15.9403 -15.9403 -15.2155 -15.2155 -12.2578 -12.2578 -11.9578 -11.9578 -11.5598 -11.5598 2.3916 2.3916 2.4240 2.4240 2.8192 2.8192 3.1528 3.1528 3.8407 3.8407 3.9017 3.9017 13.7433 13.7433 14.3782 14.3782 14.6864 14.6864 15.7280 15.7281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0819 -31.0819 -15.9153 -15.9153 -15.1642 -15.1642 -12.2427 -12.2427 -11.9393 -11.9393 -11.6436 -11.6436 2.1967 2.1967 2.5532 2.5532 2.9068 2.9068 3.1418 3.1418 3.5632 3.5632 4.1190 4.1190 13.7940 13.7940 14.1551 14.1551 14.5617 14.5617 15.7786 15.7786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1476 PWs) bands (ev): -31.0791 -31.0791 -15.9518 -15.9518 -15.1458 -15.1458 -12.2570 -12.2570 -11.9550 -11.9550 -11.6073 -11.6073 2.1970 2.1970 2.4741 2.4741 2.7154 2.7154 3.1540 3.1540 3.8252 3.8252 4.1882 4.1882 13.5696 13.5696 14.3632 14.3632 14.7671 14.7671 15.6104 15.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1481 PWs) bands (ev): -31.0681 -31.0681 -16.0287 -16.0287 -15.1673 -15.1673 -12.2926 -12.2926 -12.0069 -12.0069 -11.4626 -11.4626 2.1650 2.1650 2.4095 2.4095 2.4316 2.4316 3.5844 3.5844 4.0393 4.0393 4.0815 4.0815 13.3322 13.3322 14.6493 14.6493 15.2264 15.2264 15.4343 15.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1485 PWs) bands (ev): -31.0554 -31.0554 -16.0330 -16.0330 -15.3205 -15.3205 -12.2837 -12.2837 -11.9691 -11.9691 -11.3949 -11.3949 1.8650 1.8650 2.3751 2.3751 2.7072 2.7072 3.8151 3.8151 3.9955 3.9955 4.1182 4.1182 13.1887 13.1887 14.7438 14.7438 14.9905 14.9905 15.5019 15.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1487 PWs) bands (ev): -31.0484 -31.0484 -15.9082 -15.9082 -15.5653 -15.5653 -12.2638 -12.2638 -11.8268 -11.8268 -11.4588 -11.4588 1.8449 1.8449 2.2887 2.2887 2.9792 2.9792 3.5420 3.5420 4.0635 4.0635 4.2259 4.2259 13.2125 13.2125 14.6917 14.6917 14.8919 14.8919 15.2983 15.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1482 PWs) bands (ev): -31.0513 -31.0513 -15.7960 -15.7960 -15.6645 -15.6645 -12.2428 -12.2428 -11.7392 -11.7392 -11.5707 -11.5707 2.0391 2.0391 2.2260 2.2260 3.1979 3.1979 3.2382 3.2382 3.9535 3.9535 4.2097 4.2097 13.3199 13.3199 14.5583 14.5583 15.0560 15.0560 15.1802 15.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1483 PWs) bands (ev): -31.0623 -31.0623 -15.9216 -15.9216 -15.3970 -15.3970 -12.2378 -12.2378 -11.8849 -11.8849 -11.5354 -11.5354 2.2237 2.2237 2.4085 2.4085 2.8006 2.8006 3.5266 3.5266 3.6187 3.6187 4.1098 4.1098 13.5104 13.5104 14.4443 14.4443 15.0437 15.0437 15.4243 15.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0622 -31.0622 -15.9080 -15.9080 -15.4129 -15.4129 -12.2477 -12.2477 -11.9469 -11.9469 -11.4599 -11.4599 2.4214 2.4214 2.6549 2.6549 2.7301 2.7301 3.4259 3.4259 3.6119 3.6119 3.7534 3.7534 13.8446 13.8446 14.3758 14.3758 14.8928 14.8928 15.6569 15.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1485 PWs) bands (ev): -31.0651 -31.0651 -15.9049 -15.9049 -15.3848 -15.3848 -12.2399 -12.2399 -11.9402 -11.9402 -11.4962 -11.4962 2.3247 2.3247 2.7681 2.7681 2.8427 2.8427 3.2884 3.2884 3.4199 3.4199 3.9298 3.9298 13.8705 13.8705 14.2846 14.2846 14.8677 14.8677 15.6704 15.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1483 PWs) bands (ev): -31.0623 -31.0623 -15.9216 -15.9216 -15.3970 -15.3970 -12.2378 -12.2378 -11.8849 -11.8849 -11.5354 -11.5354 2.2237 2.2237 2.4085 2.4085 2.8006 2.8006 3.5266 3.5266 3.6187 3.6187 4.1098 4.1098 13.5104 13.5104 14.4443 14.4443 15.0437 15.0437 15.4243 15.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1485 PWs) bands (ev): -31.0554 -31.0554 -16.0330 -16.0330 -15.3205 -15.3205 -12.2837 -12.2837 -11.9691 -11.9691 -11.3949 -11.3949 1.8650 1.8650 2.3751 2.3751 2.7072 2.7072 3.8151 3.8151 3.9955 3.9955 4.1182 4.1182 13.1887 13.1887 14.7438 14.7438 14.9905 14.9905 15.5019 15.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1483 PWs) bands (ev): -31.0485 -31.0485 -16.1096 -16.1096 -15.2861 -15.2861 -12.3165 -12.3165 -12.0373 -12.0373 -11.2745 -11.2745 1.5461 1.5461 2.5801 2.5801 2.6491 2.6491 3.9408 3.9408 4.0180 4.0180 4.3012 4.3012 12.9836 12.9836 14.7087 14.7087 14.9428 14.9428 15.7723 15.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1490 PWs) bands (ev): -31.0456 -31.0456 -16.0641 -16.0641 -15.3897 -15.3897 -12.3014 -12.3014 -11.9742 -11.9742 -11.3034 -11.3034 1.5471 1.5471 2.4573 2.4573 2.8304 2.8304 3.7864 3.7864 4.0518 4.0518 4.3915 4.3915 13.0075 13.0075 14.6705 14.6705 14.9073 14.9073 15.5867 15.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1487 PWs) bands (ev): -31.0484 -31.0484 -15.9082 -15.9082 -15.5653 -15.5653 -12.2638 -12.2638 -11.8268 -11.8268 -11.4588 -11.4588 1.8449 1.8449 2.2887 2.2887 2.9792 2.9792 3.5420 3.5420 4.0635 4.0635 4.2259 4.2259 13.2125 13.2125 14.6917 14.6917 14.8919 14.8919 15.2983 15.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1494 PWs) bands (ev): -31.0553 -31.0553 -15.8466 -15.8466 -15.5662 -15.5662 -12.2354 -12.2354 -11.8407 -11.8407 -11.5109 -11.5109 2.2340 2.2340 2.3136 2.3136 2.9779 2.9779 3.3853 3.3853 3.8639 3.8639 3.9757 3.9757 13.5104 13.5104 14.4757 14.4757 14.9532 14.9533 15.4286 15.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0553 -31.0553 -15.9610 -15.9610 -15.4226 -15.4226 -12.2557 -12.2557 -11.9176 -11.9176 -11.4433 -11.4433 1.9856 1.9856 2.5140 2.5140 2.6471 2.6471 3.7838 3.7838 3.8964 3.8964 3.9860 3.9860 13.3270 13.3270 14.6450 14.6450 14.9677 14.9677 15.4589 15.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1483 PWs) bands (ev): -31.0623 -31.0623 -15.9216 -15.9216 -15.3970 -15.3970 -12.2378 -12.2378 -11.8849 -11.8849 -11.5354 -11.5354 2.2237 2.2237 2.4085 2.4085 2.8006 2.8006 3.5266 3.5266 3.6187 3.6187 4.1098 4.1098 13.5104 13.5104 14.4443 14.4443 15.0437 15.0437 15.4243 15.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1478 PWs) bands (ev): -31.0651 -31.0651 -15.8777 -15.8777 -15.4227 -15.4227 -12.2116 -12.2116 -11.8286 -11.8286 -11.6258 -11.6258 2.1160 2.1160 2.7342 2.7342 2.9380 2.9380 3.2383 3.2383 3.4031 3.4031 4.2100 4.2100 13.5754 13.5754 14.2981 14.2981 15.0201 15.0201 15.4451 15.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1487 PWs) bands (ev): -31.0484 -31.0484 -15.9082 -15.9082 -15.5653 -15.5653 -12.2638 -12.2638 -11.8268 -11.8268 -11.4588 -11.4588 1.8449 1.8449 2.2887 2.2887 2.9792 2.9792 3.5420 3.5420 4.0635 4.0635 4.2259 4.2259 13.2125 13.2125 14.6917 14.6917 14.8919 14.8919 15.2983 15.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1480 PWs) bands (ev): -31.0455 -31.0455 -15.7690 -15.7690 -15.7473 -15.7473 -12.2745 -12.2745 -11.7078 -11.7078 -11.5330 -11.5330 1.9113 1.9113 2.0743 2.0743 3.2828 3.2828 3.2926 3.2926 4.1073 4.1073 4.3308 4.3308 13.2079 13.2079 14.6935 14.6935 15.0111 15.0111 15.0166 15.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1490 PWs) bands (ev): -31.0541 -31.0541 -15.8069 -15.8069 -15.6239 -15.6239 -12.2250 -12.2250 -11.8088 -11.8088 -11.5391 -11.5391 2.0266 2.0266 2.5435 2.5435 2.9069 2.9069 3.4021 3.4021 3.7511 3.7511 4.1549 4.1549 13.4170 13.4170 14.4962 14.4962 14.9584 14.9584 15.3913 15.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1494 PWs) bands (ev): -31.0553 -31.0553 -15.8466 -15.8466 -15.5662 -15.5662 -12.2354 -12.2354 -11.8407 -11.8407 -11.5109 -11.5109 2.2340 2.2340 2.3136 2.3136 2.9779 2.9779 3.3853 3.3853 3.8639 3.8639 3.9757 3.9757 13.5104 13.5104 14.4757 14.4757 14.9532 14.9532 15.4286 15.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1482 PWs) bands (ev): -31.0513 -31.0513 -15.7960 -15.7960 -15.6645 -15.6645 -12.2428 -12.2428 -11.7392 -11.7392 -11.5707 -11.5707 2.0391 2.0391 2.2260 2.2260 3.1979 3.1979 3.2382 3.2382 3.9535 3.9535 4.2097 4.2097 13.3199 13.3199 14.5583 14.5583 15.0560 15.0560 15.1802 15.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1487 PWs) bands (ev): -31.0484 -31.0484 -15.9082 -15.9082 -15.5653 -15.5653 -12.2638 -12.2638 -11.8268 -11.8268 -11.4588 -11.4588 1.8449 1.8449 2.2887 2.2887 2.9792 2.9792 3.5420 3.5420 4.0635 4.0635 4.2259 4.2259 13.2125 13.2125 14.6917 14.6917 14.8919 14.8919 15.2983 15.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1480 PWs) bands (ev): -31.0472 -31.0472 -15.9554 -15.9554 -15.5194 -15.5194 -12.2602 -12.2602 -11.8950 -11.8950 -11.3967 -11.3967 1.6941 1.6941 2.5275 2.5275 2.7968 2.7968 3.6799 3.6799 3.9588 3.9588 4.3225 4.3225 13.1281 13.1281 14.7627 14.7627 14.7810 14.7810 15.4518 15.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.5620 ev ! total energy = -173.02960818 Ry Harris-Foulkes estimate = -173.02960818 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.20450961 Ry hartree contribution = 44.09492891 Ry xc contribution = -31.69694799 Ry ewald contribution = -124.22307949 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaF2.save init_run : 0.63s CPU 1.09s WALL ( 1 calls) electrons : 20.15s CPU 24.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.70s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.98s CPU 21.63s WALL ( 8 calls) sum_band : 1.98s CPU 2.06s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.16s CPU 0.16s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.05s WALL ( 1105 calls) cegterg : 17.58s CPU 18.12s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.59s WALL ( 520 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 7.50s CPU 7.79s WALL ( 2857 calls) s_psi : 0.31s CPU 0.32s WALL ( 2857 calls) g_psi : 0.03s CPU 0.02s WALL ( 2272 calls) cdiaghg : 8.92s CPU 9.15s WALL ( 2792 calls) cegterg:over : 0.45s CPU 0.48s WALL ( 2272 calls) cegterg:upda : 0.34s CPU 0.35s WALL ( 2272 calls) cegterg:last : 0.13s CPU 0.12s WALL ( 521 calls) cdiaghg:chol : 0.53s CPU 0.46s WALL ( 2792 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 2792 calls) cdiaghg:para : 0.60s CPU 0.54s WALL ( 5584 calls) Called by h_psi: h_psi:vloc : 6.74s CPU 6.97s WALL ( 2857 calls) h_psi:vnl : 0.75s CPU 0.81s WALL ( 2857 calls) add_vuspsi : 0.34s CPU 0.42s WALL ( 2857 calls) General routines calbec : 0.51s CPU 0.48s WALL ( 3377 calls) fft : 0.05s CPU 0.04s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 7.20s CPU 7.48s WALL ( 235424 calls) interpolate : 0.01s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 4.46s CPU 4.65s WALL ( 235755 calls) PWSCF : 23.20s CPU 35.46s WALL This run was terminated on: 16:38:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=