Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:28 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 63 20 5 1997 347 56 Max 64 21 6 2000 355 61 Sum 2275 721 211 71921 12627 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.1997 a.u. unit-cell volume = 263.8878 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 7.199651 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) F 7.00 18.99840 F( 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: 71921 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 96, 34) NL pseudopotentials 0.05 Mb ( 48, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1998) G-vector shells 0.00 Mb ( 506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 96, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 25.99614, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 25.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 7.8 secs total energy = -197.79704687 Ry Harris-Foulkes estimate = -198.01845480 Ry estimated scf accuracy < 0.32287400 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.4 secs total energy = -197.86961247 Ry Harris-Foulkes estimate = -198.02968995 Ry estimated scf accuracy < 0.32644585 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -197.94059940 Ry Harris-Foulkes estimate = -197.94268627 Ry estimated scf accuracy < 0.00466326 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 3.3 total cpu time spent up to now is 16.0 secs total energy = -197.94216505 Ry Harris-Foulkes estimate = -197.94221322 Ry estimated scf accuracy < 0.00033808 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -197.94219891 Ry Harris-Foulkes estimate = -197.94220019 Ry estimated scf accuracy < 0.00000292 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.1 total cpu time spent up to now is 21.6 secs total energy = -197.94220160 Ry Harris-Foulkes estimate = -197.94220156 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.4 total cpu time spent up to now is 24.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -16.0416 -16.0416 -14.9354 -14.9354 -0.9990 -0.9990 -0.9990 -0.9990 -0.6839 -0.6839 0.4008 0.4008 0.4008 0.4008 3.7321 3.7321 3.8153 3.8153 3.8153 3.8153 4.2300 4.2300 4.2300 4.2300 4.3430 4.3430 7.8403 7.8403 17.0727 17.0727 17.6637 17.6637 17.6637 17.6637 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 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 ( 1555 PWs) bands (ev): -15.9924 -15.9924 -14.9796 -14.9796 -0.9542 -0.9542 -0.8752 -0.8752 -0.5806 -0.5806 0.3781 0.3781 0.4010 0.4010 3.3084 3.3084 3.6566 3.6566 3.7116 3.7116 4.1505 4.1505 4.2377 4.2377 4.3329 4.3329 8.4195 8.4195 16.6843 16.6843 17.5636 17.5636 17.8955 17.8955 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 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 ( 1573 PWs) bands (ev): -15.8581 -15.8581 -15.0998 -15.0998 -0.8568 -0.8568 -0.6118 -0.6118 -0.2802 -0.2802 0.3715 0.3715 0.4320 0.4320 2.5792 2.5792 3.3654 3.3654 3.4311 3.4311 3.6446 3.6446 4.2648 4.2648 4.3659 4.3659 9.7207 9.7207 15.5679 15.5679 18.0841 18.0841 18.4958 18.4958 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 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 ( 1585 PWs) bands (ev): -15.6728 -15.6728 -15.2680 -15.2680 -0.7811 -0.7811 -0.4025 -0.4025 0.0063 0.0063 0.5277 0.5277 0.5899 0.5899 2.0843 2.0843 2.9281 2.9281 3.0410 3.0410 3.1057 3.1057 4.2955 4.2955 4.4102 4.4102 11.1408 11.1408 14.5266 14.5266 18.7202 18.7202 19.1752 19.1752 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 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 ( 1568 PWs) bands (ev): -15.5019 -15.5019 -15.4310 -15.4310 -0.7576 -0.7576 -0.3378 -0.3378 0.0938 0.0938 0.5943 0.5943 0.8222 0.8222 1.9892 1.9892 2.4842 2.4842 2.8864 2.8864 2.9527 2.9527 4.3085 4.3085 4.4288 4.4288 11.9464 11.9464 13.9170 13.9170 19.0115 19.0115 19.4899 19.4899 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 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 ( 1555 PWs) bands (ev): -15.9924 -15.9924 -14.9796 -14.9796 -0.9542 -0.9542 -0.8752 -0.8752 -0.5806 -0.5806 0.3781 0.3781 0.4010 0.4010 3.3084 3.3084 3.6566 3.6566 3.7116 3.7116 4.1505 4.1505 4.2377 4.2377 4.3329 4.3329 8.4195 8.4195 16.6843 16.6843 17.5636 17.5636 17.8955 17.8955 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 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 ( 1555 PWs) bands (ev): -15.9772 -15.9772 -14.9924 -14.9924 -0.9206 -0.9206 -0.8540 -0.8540 -0.5409 -0.5409 0.3276 0.3276 0.4283 0.4283 3.2096 3.2096 3.5320 3.5320 3.5811 3.5811 4.2498 4.2498 4.2694 4.2694 4.3651 4.3651 8.5658 8.5658 16.5613 16.5613 17.5946 17.5946 17.9240 17.9240 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 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 ( 1565 PWs) bands (ev): -15.8751 -15.8751 -15.0815 -15.0815 -0.8282 -0.8282 -0.6443 -0.6443 -0.2996 -0.2996 0.2596 0.2596 0.4648 0.4648 2.5899 2.5899 3.2337 3.2337 3.3072 3.3072 4.1270 4.1270 4.2647 4.2647 4.3828 4.3828 9.5546 9.5546 15.7688 15.7688 17.9374 17.9374 18.3167 18.3167 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 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): -15.7140 -15.7140 -15.2241 -15.2241 -0.7415 -0.7415 -0.3989 -0.3989 -0.0485 -0.0485 0.3640 0.3640 0.5718 0.5718 2.0133 2.0133 2.8770 2.8770 2.9460 2.9460 3.6720 3.6720 4.2878 4.2878 4.4250 4.4250 10.8987 10.8987 14.9086 14.9086 18.3726 18.3726 18.8419 18.8419 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 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 ( 1567 PWs) bands (ev): -15.5327 -15.5327 -15.3928 -15.3928 -0.7047 -0.7047 -0.2769 -0.2769 0.0432 0.0432 0.5418 0.5418 0.7623 0.7623 1.7352 1.7352 2.5798 2.5798 2.7876 2.7876 3.2392 3.2392 4.3186 4.3186 4.4368 4.4368 11.9786 11.9786 14.2158 14.2158 18.5266 18.5266 19.2542 19.2542 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 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 ( 1574 PWs) bands (ev): -15.5893 -15.5893 -15.3396 -15.3396 -0.7156 -0.7156 -0.3037 -0.3037 0.0296 0.0296 0.5147 0.5147 0.7070 0.7070 1.7546 1.7546 2.7313 2.7313 2.9567 2.9567 3.1378 3.1378 4.3263 4.3263 4.4188 4.4188 11.7051 11.7051 14.4345 14.4345 18.3270 18.3270 19.2823 19.2823 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 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 ( 1573 PWs) bands (ev): -15.7697 -15.7697 -15.1758 -15.1758 -0.7778 -0.7778 -0.4793 -0.4793 -0.1095 -0.1095 0.3404 0.3404 0.5163 0.5163 2.1457 2.1457 3.0556 3.0556 3.3023 3.3023 3.5345 3.5345 4.3021 4.3021 4.3813 4.3813 10.4599 10.4599 15.2403 15.2403 18.0279 18.0279 18.8016 18.8016 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 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 ( 1564 PWs) bands (ev): -15.9162 -15.9162 -15.0469 -15.0469 -0.8805 -0.8805 -0.7185 -0.7185 -0.4048 -0.4048 0.3260 0.3260 0.4310 0.4310 2.7981 2.7981 3.3867 3.3867 3.5911 3.5911 3.9865 3.9865 4.2728 4.2728 4.3366 4.3366 9.1875 9.1875 16.0732 16.0732 17.7499 17.7499 18.1993 18.1993 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 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 ( 1573 PWs) bands (ev): -15.8581 -15.8581 -15.0998 -15.0998 -0.8568 -0.8568 -0.6118 -0.6118 -0.2802 -0.2802 0.3715 0.3715 0.4320 0.4320 2.5792 2.5792 3.3654 3.3654 3.4311 3.4311 3.6446 3.6446 4.2648 4.2648 4.3659 4.3659 9.7207 9.7207 15.5679 15.5679 18.0841 18.0841 18.4958 18.4958 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 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 ( 1565 PWs) bands (ev): -15.8751 -15.8751 -15.0815 -15.0815 -0.8282 -0.8282 -0.6443 -0.6443 -0.2996 -0.2996 0.2596 0.2596 0.4648 0.4648 2.5899 2.5899 3.2337 3.2337 3.3072 3.3072 4.1270 4.1270 4.2647 4.2647 4.3828 4.3828 9.5546 9.5546 15.7688 15.7688 17.9374 17.9374 18.3167 18.3167 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 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): -15.8168 -15.8168 -15.1264 -15.1264 -0.7098 -0.7098 -0.5453 -0.5453 -0.1179 -0.1179 0.0792 0.0792 0.5148 0.5148 2.3196 2.3196 2.9008 2.9008 2.9497 2.9497 4.2646 4.2646 4.4104 4.4104 4.4923 4.4923 10.0605 10.0605 15.4085 15.4085 18.1498 18.1498 18.5021 18.5021 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 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 ( 1576 PWs) bands (ev): -15.7026 -15.7026 -15.2206 -15.2206 -0.6206 -0.6206 -0.3266 -0.3266 -0.0679 -0.0679 0.1957 0.1957 0.6089 0.6089 1.8945 1.8945 2.5545 2.5545 2.6406 2.6406 4.2204 4.2204 4.3507 4.3507 4.5245 4.5245 11.0952 11.0952 14.9652 14.9652 18.2250 18.2250 18.7590 18.7591 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 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 ( 1586 PWs) bands (ev): -15.5636 -15.5636 -15.3444 -15.3444 -0.5904 -0.5904 -0.1397 -0.1397 -0.0615 -0.0615 0.3983 0.3983 0.6977 0.6977 1.5431 1.5431 2.4207 2.4207 2.5321 2.5321 3.8073 3.8073 4.3451 4.3451 4.5231 4.5231 12.1609 12.1609 14.7302 14.7302 17.4971 17.4971 19.0860 19.0860 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 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 ( 1570 PWs) bands (ev): -15.4890 -15.4890 -15.4194 -15.4194 -0.5931 -0.5931 -0.1205 -0.1205 -0.0265 -0.0265 0.4698 0.4698 0.6693 0.6693 1.4064 1.4064 2.6261 2.6261 2.7674 2.7674 3.2991 3.2991 4.3841 4.3841 4.4698 4.4698 12.3397 12.3397 14.9031 14.9031 16.9878 16.9878 19.3234 19.3234 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 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): -15.6355 -15.6355 -15.2893 -15.2893 -0.6629 -0.6629 -0.2854 -0.2854 -0.0055 -0.0055 0.3781 0.3781 0.6439 0.6439 1.6073 1.6073 2.9659 2.9659 3.0128 3.0128 3.2210 3.2210 4.3694 4.3694 4.4104 4.4104 11.5027 11.5027 15.1090 15.1090 17.3563 17.3563 19.2346 19.2347 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 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 ( 1573 PWs) bands (ev): -15.7697 -15.7697 -15.1758 -15.1758 -0.7778 -0.7778 -0.4793 -0.4793 -0.1095 -0.1095 0.3404 0.3404 0.5163 0.5163 2.1457 2.1457 3.0556 3.0556 3.3023 3.3023 3.5345 3.5345 4.3021 4.3021 4.3813 4.3813 10.4599 10.4599 15.2403 15.2403 18.0279 18.0279 18.8016 18.8016 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 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 ( 1585 PWs) bands (ev): -15.6728 -15.6728 -15.2680 -15.2680 -0.7811 -0.7811 -0.4025 -0.4025 0.0063 0.0063 0.5277 0.5277 0.5899 0.5899 2.0843 2.0843 2.9281 2.9281 3.0410 3.0410 3.1057 3.1057 4.2955 4.2955 4.4102 4.4102 11.1408 11.1408 14.5266 14.5266 18.7202 18.7202 19.1752 19.1752 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 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): -15.7140 -15.7140 -15.2241 -15.2241 -0.7415 -0.7415 -0.3989 -0.3989 -0.0485 -0.0485 0.3640 0.3640 0.5718 0.5718 2.0133 2.0133 2.8770 2.8770 2.9460 2.9460 3.6720 3.6720 4.2878 4.2878 4.4250 4.4250 10.8987 10.8987 14.9086 14.9086 18.3726 18.3726 18.8419 18.8419 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 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 ( 1576 PWs) bands (ev): -15.7026 -15.7026 -15.2206 -15.2206 -0.6206 -0.6206 -0.3266 -0.3266 -0.0679 -0.0679 0.1957 0.1957 0.6089 0.6089 1.8945 1.8945 2.5545 2.5545 2.6406 2.6406 4.2204 4.2204 4.3507 4.3507 4.5245 4.5245 11.0952 11.0952 14.9652 14.9652 18.2250 18.2250 18.7590 18.7592 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 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 ( 1588 PWs) bands (ev): -15.6489 -15.6489 -15.2552 -15.2552 -0.5998 -0.5998 -0.1951 -0.1951 -0.1014 -0.1014 0.3153 0.3153 0.7017 0.7017 1.8110 1.8110 2.1787 2.1787 2.2055 2.2055 4.2647 4.2647 4.5663 4.5663 4.6467 4.6467 11.7358 11.7358 14.6603 14.6603 18.0323 18.0323 18.7062 18.7062 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 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 ( 1588 PWs) bands (ev): -15.5754 -15.5754 -15.3157 -15.3157 -0.6323 -0.6323 -0.0929 -0.0929 0.0080 0.0080 0.4198 0.4198 0.7439 0.7439 1.5684 1.5684 2.0108 2.0108 2.1487 2.1487 4.2069 4.2069 4.4955 4.4955 4.6372 4.6372 12.5231 12.5231 14.6756 14.6756 16.9096 16.9096 18.8700 18.8700 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 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 ( 1580 PWs) bands (ev): -15.4987 -15.4987 -15.3937 -15.3937 -0.5626 -0.5626 -0.0778 -0.0778 0.0335 0.0335 0.4678 0.4678 0.5825 0.5825 1.4000 1.4000 2.2324 2.2324 2.4552 2.4552 3.8111 3.8111 4.4151 4.4151 4.5691 4.5691 12.7361 12.7361 15.4774 15.4774 15.9115 15.9115 19.0930 19.0930 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 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 ( 1570 PWs) bands (ev): -15.4890 -15.4890 -15.4194 -15.4194 -0.5931 -0.5931 -0.1205 -0.1205 -0.0265 -0.0265 0.4698 0.4698 0.6693 0.6693 1.4064 1.4064 2.6261 2.6261 2.7674 2.7674 3.2991 3.2991 4.3841 4.3841 4.4698 4.4698 12.3397 12.3397 14.9031 14.9031 16.9878 16.9878 19.3234 19.3234 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 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 ( 1574 PWs) bands (ev): -15.5893 -15.5893 -15.3396 -15.3396 -0.7156 -0.7156 -0.3037 -0.3037 0.0296 0.0296 0.5147 0.5147 0.7070 0.7070 1.7546 1.7546 2.7313 2.7313 2.9567 2.9567 3.1378 3.1378 4.3263 4.3263 4.4188 4.4188 11.7051 11.7051 14.4345 14.4345 18.3270 18.3270 19.2823 19.2823 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 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 ( 1568 PWs) bands (ev): -15.5019 -15.5019 -15.4310 -15.4310 -0.7576 -0.7576 -0.3378 -0.3378 0.0938 0.0938 0.5943 0.5943 0.8222 0.8222 1.9892 1.9892 2.4842 2.4842 2.8864 2.8864 2.9527 2.9527 4.3085 4.3085 4.4288 4.4288 11.9464 11.9464 13.9170 13.9170 19.0115 19.0115 19.4899 19.4899 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 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 ( 1567 PWs) bands (ev): -15.5327 -15.5327 -15.3928 -15.3928 -0.7047 -0.7047 -0.2769 -0.2769 0.0432 0.0432 0.5418 0.5418 0.7623 0.7623 1.7352 1.7352 2.5798 2.5798 2.7876 2.7876 3.2392 3.2392 4.3186 4.3186 4.4368 4.4368 11.9786 11.9786 14.2158 14.2158 18.5266 18.5266 19.2542 19.2542 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 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 ( 1586 PWs) bands (ev): -15.5636 -15.5636 -15.3444 -15.3444 -0.5904 -0.5904 -0.1397 -0.1397 -0.0615 -0.0615 0.3983 0.3983 0.6977 0.6977 1.5431 1.5431 2.4207 2.4207 2.5321 2.5321 3.8073 3.8073 4.3451 4.3451 4.5231 4.5231 12.1609 12.1609 14.7302 14.7302 17.4971 17.4971 19.0860 19.0860 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 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 ( 1588 PWs) bands (ev): -15.5754 -15.5754 -15.3157 -15.3157 -0.6323 -0.6323 -0.0929 -0.0929 0.0080 0.0080 0.4198 0.4198 0.7439 0.7439 1.5684 1.5684 2.0108 2.0108 2.1487 2.1487 4.2069 4.2069 4.4955 4.4955 4.6372 4.6372 12.5231 12.5231 14.6756 14.6756 16.9096 16.9096 18.8700 18.8700 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 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): -15.5770 -15.5770 -15.3071 -15.3071 -0.7194 -0.7194 -0.0199 -0.0199 0.0245 0.0245 0.5002 0.5002 0.8509 0.8509 1.6948 1.6948 1.7932 1.7932 1.8040 1.8040 4.2631 4.2631 4.6326 4.6326 4.7130 4.7130 12.7797 12.7797 14.4043 14.4043 16.6919 16.6919 18.8857 18.8857 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 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 ( 1565 PWs) bands (ev): -15.8751 -15.8751 -15.0815 -15.0815 -0.8282 -0.8282 -0.6443 -0.6443 -0.2996 -0.2996 0.2596 0.2596 0.4648 0.4648 2.5899 2.5899 3.2337 3.2337 3.3072 3.3072 4.1270 4.1270 4.2647 4.2647 4.3828 4.3828 9.5546 9.5546 15.7688 15.7688 17.9374 17.9374 18.3167 18.3167 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 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 ( 1564 PWs) bands (ev): -15.9162 -15.9162 -15.0469 -15.0469 -0.8805 -0.8805 -0.7185 -0.7185 -0.4048 -0.4048 0.3260 0.3260 0.4310 0.4310 2.7981 2.7981 3.3867 3.3867 3.5911 3.5911 3.9865 3.9865 4.2728 4.2728 4.3366 4.3366 9.1875 9.1875 16.0732 16.0732 17.7499 17.7499 18.1993 18.1993 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 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 ( 1566 PWs) bands (ev): -15.7645 -15.7645 -15.1749 -15.1749 -0.7199 -0.7199 -0.4548 -0.4548 -0.0812 -0.0812 0.2114 0.2114 0.5412 0.5412 2.0725 2.0725 2.9179 2.9179 3.0097 3.0097 3.9984 3.9984 4.2710 4.2710 4.4544 4.4544 10.5195 10.5195 15.2901 15.2901 17.9826 17.9826 18.6822 18.6822 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 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 ( 1579 PWs) bands (ev): -15.6152 -15.6152 -15.3048 -15.3048 -0.6377 -0.6377 -0.2406 -0.2406 -0.0272 -0.0272 0.3747 0.3747 0.6655 0.6655 1.6126 1.6126 2.6607 2.6607 2.8133 2.8133 3.5896 3.5896 4.2815 4.2815 4.5139 4.5139 11.6873 11.6873 14.8711 14.8711 17.7761 17.7761 18.8377 18.8377 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 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 ( 1570 PWs) bands (ev): -15.4735 -15.4735 -15.4378 -15.4378 -0.6105 -0.6105 -0.1466 -0.1466 -0.0177 -0.0177 0.4798 0.4798 0.7049 0.7049 1.4634 1.4634 2.5015 2.5015 2.8969 2.8969 3.2671 3.2671 4.2927 4.2927 4.5300 4.5300 12.3249 12.3249 14.5945 14.5945 17.6759 17.6759 18.7209 18.7209 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 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 ( 1575 PWs) bands (ev): -15.7140 -15.7140 -15.2241 -15.2241 -0.7415 -0.7415 -0.3989 -0.3989 -0.0485 -0.0485 0.3640 0.3640 0.5718 0.5718 2.0133 2.0133 2.8770 2.8770 2.9460 2.9460 3.6720 3.6720 4.2878 4.2878 4.4250 4.4250 10.8987 10.8987 14.9086 14.9086 18.3726 18.3726 18.8419 18.8419 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 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 ( 1573 PWs) bands (ev): -15.7697 -15.7697 -15.1758 -15.1758 -0.7778 -0.7778 -0.4793 -0.4793 -0.1095 -0.1095 0.3404 0.3404 0.5163 0.5163 2.1457 2.1457 3.0556 3.0556 3.3023 3.3023 3.5345 3.5345 4.3021 4.3021 4.3813 4.3813 10.4599 10.4599 15.2403 15.2403 18.0279 18.0279 18.8016 18.8016 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 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 ( 1566 PWs) bands (ev): -15.7645 -15.7645 -15.1749 -15.1749 -0.7199 -0.7199 -0.4548 -0.4548 -0.0812 -0.0812 0.2114 0.2114 0.5412 0.5412 2.0725 2.0725 2.9179 2.9179 3.0097 3.0097 3.9984 3.9984 4.2710 4.2710 4.4544 4.4544 10.5195 10.5195 15.2901 15.2901 17.9826 17.9826 18.6822 18.6822 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 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 ( 1576 PWs) bands (ev): -15.7026 -15.7026 -15.2206 -15.2206 -0.6206 -0.6206 -0.3266 -0.3266 -0.0679 -0.0679 0.1957 0.1957 0.6089 0.6089 1.8945 1.8945 2.5545 2.5545 2.6406 2.6406 4.2204 4.2204 4.3507 4.3507 4.5245 4.5245 11.0952 11.0952 14.9652 14.9652 18.2250 18.2251 18.7590 18.7592 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 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 ( 1577 PWs) bands (ev): -15.6064 -15.6064 -15.2982 -15.2982 -0.5661 -0.5661 -0.1786 -0.1786 -0.0509 -0.0509 0.3175 0.3175 0.6893 0.6893 1.5739 1.5739 2.3222 2.3222 2.4644 2.4644 4.1520 4.1520 4.2348 4.2348 4.6388 4.6388 11.9990 11.9990 14.8533 14.8533 17.7738 17.7738 18.1552 18.1552 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 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 ( 1581 PWs) bands (ev): -15.5015 -15.5015 -15.3935 -15.3935 -0.5177 -0.5177 -0.1185 -0.1185 0.0437 0.0437 0.3805 0.3805 0.6061 0.6061 1.3653 1.3653 2.2521 2.2521 2.7254 2.7254 3.6702 3.6702 4.2412 4.2412 4.6787 4.6787 12.6479 12.6479 15.2228 15.2228 16.7134 16.7134 17.8820 17.8820 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 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 ( 1576 PWs) bands (ev): -15.5017 -15.5017 -15.3999 -15.3999 -0.5298 -0.5298 -0.1064 -0.1064 -0.0044 -0.0044 0.3847 0.3847 0.6211 0.6211 1.3485 1.3485 2.4070 2.4070 3.1220 3.1220 3.2042 3.2042 4.2584 4.2584 4.6296 4.6296 12.4552 12.4552 15.2867 15.2867 16.7088 16.7088 18.2291 18.2292 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 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 ( 1579 PWs) bands (ev): -15.6152 -15.6152 -15.3048 -15.3048 -0.6377 -0.6377 -0.2406 -0.2406 -0.0272 -0.0272 0.3747 0.3747 0.6655 0.6655 1.6126 1.6126 2.6607 2.6607 2.8133 2.8133 3.5896 3.5896 4.2815 4.2815 4.5139 4.5139 11.6873 11.6873 14.8711 14.8711 17.7761 17.7761 18.8377 18.8377 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 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 ( 1567 PWs) bands (ev): -15.5327 -15.5327 -15.3928 -15.3928 -0.7047 -0.7047 -0.2769 -0.2769 0.0432 0.0432 0.5418 0.5418 0.7623 0.7623 1.7352 1.7352 2.5798 2.5798 2.7876 2.7876 3.2392 3.2392 4.3186 4.3186 4.4368 4.4368 11.9786 11.9786 14.2158 14.2158 18.5266 18.5266 19.2542 19.2542 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 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 ( 1574 PWs) bands (ev): -15.5893 -15.5893 -15.3396 -15.3396 -0.7156 -0.7156 -0.3037 -0.3037 0.0296 0.0296 0.5147 0.5147 0.7070 0.7070 1.7546 1.7546 2.7313 2.7313 2.9567 2.9567 3.1378 3.1378 4.3263 4.3263 4.4188 4.4188 11.7051 11.7051 14.4345 14.4345 18.3270 18.3270 19.2823 19.2823 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 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 ( 1579 PWs) bands (ev): -15.6152 -15.6152 -15.3048 -15.3048 -0.6377 -0.6377 -0.2406 -0.2406 -0.0272 -0.0272 0.3747 0.3747 0.6655 0.6655 1.6126 1.6126 2.6607 2.6607 2.8133 2.8133 3.5896 3.5896 4.2815 4.2815 4.5139 4.5139 11.6873 11.6873 14.8711 14.8711 17.7761 17.7761 18.8377 18.8377 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 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 ( 1577 PWs) bands (ev): -15.6064 -15.6064 -15.2982 -15.2982 -0.5661 -0.5661 -0.1786 -0.1786 -0.0509 -0.0509 0.3175 0.3175 0.6893 0.6893 1.5739 1.5739 2.3222 2.3222 2.4644 2.4644 4.1520 4.1520 4.2348 4.2348 4.6388 4.6388 11.9990 11.9990 14.8533 14.8533 17.7738 17.7738 18.1552 18.1552 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 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 ( 1588 PWs) bands (ev): -15.5754 -15.5754 -15.3157 -15.3157 -0.6323 -0.6323 -0.0929 -0.0929 0.0080 0.0080 0.4198 0.4198 0.7439 0.7439 1.5684 1.5684 2.0108 2.0108 2.1487 2.1487 4.2069 4.2069 4.4955 4.4955 4.6372 4.6372 12.5231 12.5231 14.6756 14.6756 16.9096 16.9096 18.8700 18.8700 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 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 ( 1588 PWs) bands (ev): -15.5388 -15.5388 -15.3480 -15.3480 -0.6056 -0.6056 -0.0691 -0.0691 0.0663 0.0663 0.4391 0.4391 0.6587 0.6587 1.4182 1.4182 2.0617 2.0617 2.2672 2.2672 4.2052 4.2052 4.2291 4.2291 4.7243 4.7243 12.8135 12.8135 14.9918 14.9918 16.4525 16.4525 18.1126 18.1126 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 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 ( 1581 PWs) bands (ev): -15.5015 -15.5015 -15.3935 -15.3935 -0.5177 -0.5177 -0.1185 -0.1185 0.0437 0.0437 0.3805 0.3805 0.6061 0.6061 1.3653 1.3653 2.2521 2.2521 2.7254 2.7254 3.6702 3.6702 4.2412 4.2412 4.6787 4.6787 12.6479 12.6479 15.2228 15.2228 16.7134 16.7134 17.8820 17.8820 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 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 ( 1570 PWs) bands (ev): -15.4735 -15.4735 -15.4378 -15.4378 -0.6105 -0.6105 -0.1466 -0.1466 -0.0177 -0.0177 0.4798 0.4798 0.7049 0.7049 1.4634 1.4634 2.5015 2.5015 2.8969 2.8969 3.2671 3.2671 4.2927 4.2927 4.5300 4.5300 12.3249 12.3249 14.5945 14.5945 17.6759 17.6759 18.7209 18.7209 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 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 ( 1586 PWs) bands (ev): -15.5636 -15.5636 -15.3444 -15.3444 -0.5904 -0.5904 -0.1397 -0.1397 -0.0615 -0.0615 0.3983 0.3983 0.6977 0.6977 1.5431 1.5431 2.4207 2.4207 2.5321 2.5321 3.8073 3.8073 4.3451 4.3451 4.5231 4.5231 12.1609 12.1609 14.7302 14.7302 17.4971 17.4971 19.0860 19.0860 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 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 ( 1579 PWs) bands (ev): -15.6152 -15.6152 -15.3048 -15.3048 -0.6377 -0.6377 -0.2406 -0.2406 -0.0272 -0.0272 0.3747 0.3747 0.6655 0.6655 1.6126 1.6126 2.6607 2.6607 2.8133 2.8133 3.5896 3.5896 4.2815 4.2815 4.5139 4.5139 11.6873 11.6873 14.8711 14.8711 17.7761 17.7761 18.8377 18.8377 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 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): -15.6355 -15.6355 -15.2893 -15.2893 -0.6629 -0.6629 -0.2854 -0.2854 -0.0055 -0.0055 0.3781 0.3781 0.6439 0.6439 1.6073 1.6073 2.9659 2.9659 3.0128 3.0128 3.2210 3.2210 4.3694 4.3694 4.4104 4.4104 11.5027 11.5027 15.1090 15.1090 17.3563 17.3563 19.2346 19.2346 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 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 ( 1581 PWs) bands (ev): -15.5015 -15.5015 -15.3935 -15.3935 -0.5177 -0.5177 -0.1185 -0.1185 0.0437 0.0437 0.3805 0.3805 0.6061 0.6061 1.3653 1.3653 2.2521 2.2521 2.7254 2.7254 3.6702 3.6702 4.2412 4.2412 4.6787 4.6787 12.6479 12.6479 15.2228 15.2228 16.7134 16.7134 17.8820 17.8820 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 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 ( 1604 PWs) bands (ev): -15.4464 -15.4464 -15.4431 -15.4431 -0.4336 -0.4336 -0.1692 -0.1692 0.1594 0.1594 0.3554 0.3554 0.4619 0.4619 1.3052 1.3052 2.1794 2.1794 3.2271 3.2271 3.2401 3.2401 4.1703 4.1703 4.7630 4.7630 12.8469 12.8469 16.2150 16.2150 16.3499 16.3499 16.5846 16.5846 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 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 ( 1570 PWs) bands (ev): -15.4890 -15.4890 -15.4194 -15.4194 -0.5931 -0.5931 -0.1205 -0.1205 -0.0265 -0.0265 0.4698 0.4698 0.6693 0.6693 1.4064 1.4064 2.6261 2.6261 2.7674 2.7674 3.2991 3.2991 4.3841 4.3841 4.4698 4.4698 12.3397 12.3397 14.9031 14.9031 16.9878 16.9878 19.3234 19.3234 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 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 ( 1570 PWs) bands (ev): -15.4735 -15.4735 -15.4378 -15.4378 -0.6105 -0.6105 -0.1466 -0.1466 -0.0177 -0.0177 0.4798 0.4798 0.7049 0.7049 1.4634 1.4634 2.5015 2.5015 2.8969 2.8969 3.2671 3.2671 4.2927 4.2927 4.5300 4.5300 12.3249 12.3249 14.5945 14.5945 17.6759 17.6759 18.7209 18.7209 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 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 ( 1576 PWs) bands (ev): -15.5017 -15.5017 -15.3999 -15.3999 -0.5298 -0.5298 -0.1064 -0.1064 -0.0044 -0.0044 0.3847 0.3847 0.6211 0.6211 1.3485 1.3485 2.4070 2.4070 3.1220 3.1220 3.2042 3.2042 4.2584 4.2584 4.6296 4.6296 12.4552 12.4552 15.2867 15.2867 16.7088 16.7088 18.2291 18.2292 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 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 ( 1581 PWs) bands (ev): -15.5015 -15.5015 -15.3935 -15.3935 -0.5177 -0.5177 -0.1185 -0.1185 0.0437 0.0437 0.3805 0.3805 0.6061 0.6061 1.3653 1.3653 2.2521 2.2521 2.7254 2.7254 3.6702 3.6702 4.2412 4.2412 4.6787 4.6787 12.6479 12.6479 15.2228 15.2228 16.7134 16.7134 17.8820 17.8820 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 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 ( 1580 PWs) bands (ev): -15.4987 -15.4987 -15.3937 -15.3937 -0.5626 -0.5626 -0.0778 -0.0778 0.0335 0.0335 0.4678 0.4678 0.5825 0.5825 1.4000 1.4000 2.2324 2.2324 2.4552 2.4552 3.8111 3.8111 4.4151 4.4151 4.5691 4.5691 12.7361 12.7361 15.4774 15.4774 15.9115 15.9115 19.0930 19.0930 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1724 ev ! total energy = -197.94220165 Ry Harris-Foulkes estimate = -197.94220165 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.03685203 Ry hartree contribution = 52.25404320 Ry xc contribution = -42.23484470 Ry ewald contribution = -145.92454812 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CdF2.save init_run : 0.83s CPU 1.23s WALL ( 1 calls) electrons : 16.93s CPU 18.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.78s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.10s CPU 15.86s WALL ( 7 calls) sum_band : 2.51s CPU 2.56s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.26s CPU 0.28s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 975 calls) cegterg : 13.75s CPU 14.08s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.52s WALL ( 455 calls) addusdens : 0.19s CPU 0.20s WALL ( 7 calls) Called by *egterg: h_psi : 8.32s CPU 8.54s WALL ( 1685 calls) s_psi : 0.25s CPU 0.27s WALL ( 1685 calls) g_psi : 0.02s CPU 0.02s WALL ( 1165 calls) cdiaghg : 4.69s CPU 4.81s WALL ( 1620 calls) cegterg:over : 0.31s CPU 0.36s WALL ( 1165 calls) cegterg:upda : 0.25s CPU 0.24s WALL ( 1165 calls) cegterg:last : 0.11s CPU 0.11s WALL ( 455 calls) cdiaghg:chol : 0.21s CPU 0.25s WALL ( 1620 calls) cdiaghg:inve : 0.09s CPU 0.09s WALL ( 1620 calls) cdiaghg:para : 0.30s CPU 0.32s WALL ( 3240 calls) Called by h_psi: h_psi:vloc : 7.58s CPU 7.79s WALL ( 1685 calls) h_psi:vnl : 0.73s CPU 0.74s WALL ( 1685 calls) add_vuspsi : 0.34s CPU 0.36s WALL ( 1685 calls) General routines calbec : 0.50s CPU 0.49s WALL ( 2140 calls) fft : 0.08s CPU 0.08s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 8.10s CPU 8.27s WALL ( 203284 calls) interpolate : 0.03s CPU 0.03s WALL ( 60 calls) Parallel routines fft_scatter : 4.16s CPU 4.26s WALL ( 203576 calls) PWSCF : 20.19s CPU 28.51s WALL This run was terminated on: 16:43:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=