Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53: 6 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 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 15 4 1999 224 38 Max 64 16 5 2002 241 43 Sum 2275 547 163 72017 8363 1459 bravais-lattice index = 14 lattice parameter (alat) = 7.2050 a.u. unit-cell volume = 264.4759 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 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)= 7.204996 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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) Se 6.00 78.96000 Se( 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: 72017 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 62, 26) NL pseudopotentials 0.02 Mb ( 31, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2001) G-vector shells 0.00 Mb ( 498) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 62, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 17.99606, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 7.0 secs total energy = -121.21797479 Ry Harris-Foulkes estimate = -121.23306857 Ry estimated scf accuracy < 0.03140666 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -121.22358713 Ry Harris-Foulkes estimate = -121.22576304 Ry estimated scf accuracy < 0.00366842 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-05, avg # of iterations = 2.7 total cpu time spent up to now is 11.1 secs total energy = -121.22456211 Ry Harris-Foulkes estimate = -121.22478390 Ry estimated scf accuracy < 0.00047946 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.4 total cpu time spent up to now is 13.1 secs total energy = -121.22468034 Ry Harris-Foulkes estimate = -121.22469480 Ry estimated scf accuracy < 0.00004708 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 2.1 total cpu time spent up to now is 14.7 secs total energy = -121.22468732 Ry Harris-Foulkes estimate = -121.22468740 Ry estimated scf accuracy < 0.00000040 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 17.4 secs total energy = -121.22468855 Ry Harris-Foulkes estimate = -121.22468865 Ry estimated scf accuracy < 0.00000031 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -121.22468853 Ry Harris-Foulkes estimate = -121.22468856 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 2.5 total cpu time spent up to now is 20.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8313 -3.8313 1.5991 1.5991 1.5991 1.5991 2.2691 2.2691 2.2691 2.2691 2.2822 2.2822 9.1465 9.1465 9.6357 9.6357 9.6357 9.6357 11.3844 11.3844 19.1936 19.1936 19.1936 19.1936 19.2700 19.2700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1025 PWs) bands (ev): -3.6717 -3.6717 1.5739 1.5739 1.5938 1.5938 2.2123 2.2123 2.2718 2.2718 2.2913 2.2913 8.0480 8.0480 9.4565 9.4565 9.7498 9.7498 12.7049 12.7049 17.8786 17.8786 18.7982 18.7982 18.9657 18.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1041 PWs) bands (ev): -3.2367 -3.2367 1.4973 1.4973 1.5562 1.5562 2.0752 2.0752 2.3005 2.3005 2.3158 2.3158 6.2623 6.2623 9.7724 9.7724 10.0446 10.0446 13.7581 13.7581 17.1087 17.1087 17.3539 17.3539 17.4886 17.4886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1044 PWs) bands (ev): -2.6951 -2.6951 1.4069 1.4069 1.4660 1.4660 1.9049 1.9049 2.3412 2.3412 2.3513 2.3513 4.9772 4.9772 10.1454 10.1454 10.3841 10.3841 13.5107 13.5107 15.9198 15.9198 16.2172 16.2172 17.7667 17.7667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1056 PWs) bands (ev): -2.4186 -2.4186 1.3673 1.3673 1.3949 1.3949 1.8083 1.8083 2.3512 2.3512 2.3768 2.3768 4.5253 4.5253 10.3223 10.3223 10.5464 10.5464 13.2723 13.2723 15.4363 15.4363 15.7314 15.7314 17.9413 17.9413 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 0.2553 0.2553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1025 PWs) bands (ev): -3.6717 -3.6717 1.5739 1.5739 1.5938 1.5938 2.2123 2.2123 2.2718 2.2718 2.2913 2.2913 8.0480 8.0480 9.4565 9.4565 9.7498 9.7498 12.7049 12.7049 17.8786 17.8786 18.7982 18.7982 18.9657 18.9657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1014 PWs) bands (ev): -3.6256 -3.6256 1.5608 1.5608 1.6014 1.6014 2.2066 2.2066 2.2651 2.2651 2.3067 2.3067 8.2862 8.2862 9.0750 9.0750 9.3722 9.3722 13.2561 13.2561 17.7947 17.7947 17.8398 17.8398 18.9917 18.9917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1039 PWs) bands (ev): -3.3037 -3.3037 1.5112 1.5112 1.5896 1.5896 2.1357 2.1357 2.2692 2.2692 2.3482 2.3482 6.9027 6.9027 9.0797 9.0797 9.5197 9.5197 14.3017 14.3017 16.1250 16.1250 17.2565 17.2565 18.6057 18.6057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1047 PWs) bands (ev): -2.8261 -2.8261 1.4612 1.4612 1.5425 1.5425 2.0195 2.0195 2.3066 2.3066 2.3949 2.3949 5.4587 5.4587 9.3269 9.3269 9.6590 9.6590 14.1760 14.1760 15.2277 15.2277 17.4697 17.4697 18.0439 18.0439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1047 PWs) bands (ev): -2.4665 -2.4665 1.4256 1.4256 1.4999 1.4999 1.9137 1.9137 2.3500 2.3500 2.4105 2.4105 4.6858 4.6858 9.3362 9.3362 9.8520 9.8520 13.9130 13.9130 15.0268 15.0268 16.4987 16.4987 18.9643 18.9643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1040 PWs) bands (ev): -2.5392 -2.5392 1.3967 1.3967 1.5180 1.5180 1.9254 1.9254 2.3447 2.3447 2.4095 2.4095 4.8653 4.8653 8.9279 8.9279 10.3162 10.3162 14.1113 14.1113 15.3668 15.3668 16.0973 16.0973 18.6998 18.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1045 PWs) bands (ev): -2.9741 -2.9741 1.4462 1.4462 1.5598 1.5598 2.0242 2.0242 2.2982 2.2982 2.3833 2.3833 5.8763 5.8763 8.6829 8.6829 10.4361 10.4361 14.5843 14.5843 16.0276 16.0276 16.5637 16.5637 17.5804 17.5804 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1029 PWs) bands (ev): -3.4271 -3.4271 1.5261 1.5261 1.5885 1.5885 2.1380 2.1380 2.2706 2.2706 2.3283 2.3283 7.1832 7.1832 8.8965 8.8965 10.1179 10.1179 13.9018 13.9018 17.2364 17.2364 17.4461 17.4461 17.8927 17.8927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1041 PWs) bands (ev): -3.2367 -3.2367 1.4973 1.4973 1.5562 1.5562 2.0752 2.0752 2.3005 2.3005 2.3158 2.3158 6.2623 6.2623 9.7724 9.7724 10.0446 10.0446 13.7581 13.7581 17.1087 17.1087 17.3539 17.3539 17.4886 17.4886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1039 PWs) bands (ev): -3.3037 -3.3037 1.5112 1.5112 1.5896 1.5896 2.1357 2.1357 2.2692 2.2692 2.3482 2.3482 6.9027 6.9027 9.0797 9.0797 9.5197 9.5197 14.3017 14.3017 16.1250 16.1250 17.2565 17.2565 18.6057 18.6057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1022 PWs) bands (ev): -3.1524 -3.1524 1.5518 1.5518 1.6012 1.6012 2.2079 2.2079 2.2534 2.2534 2.3944 2.3944 7.1855 7.1855 8.4002 8.4002 8.7077 8.7077 13.1875 13.1875 16.5757 16.5757 17.2834 17.2834 19.4818 19.4818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1045 PWs) bands (ev): -2.8558 -2.8558 1.5744 1.5744 1.6675 1.6675 2.1889 2.1889 2.3091 2.3091 2.4672 2.4672 6.1381 6.1381 8.2828 8.2828 8.5206 8.5206 12.3121 12.3121 16.3530 16.3530 18.0258 18.0258 19.4450 19.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1051 PWs) bands (ev): -2.5679 -2.5679 1.5238 1.5238 1.7616 1.7616 2.1176 2.1176 2.3859 2.3859 2.5709 2.5709 5.1773 5.1773 7.7478 7.7478 8.7693 8.7693 12.5236 12.5236 16.5138 16.5138 18.5143 18.5143 18.5978 18.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1056 PWs) bands (ev): -2.4710 -2.4710 1.4558 1.4558 1.7258 1.7258 2.0316 2.0316 2.3860 2.3860 2.5865 2.5865 5.1459 5.1459 7.1471 7.1471 9.4638 9.4638 13.2004 13.2004 16.6654 16.6654 17.5332 17.5332 18.8607 18.8607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1049 PWs) bands (ev): -2.6479 -2.6479 1.4174 1.4174 1.6163 1.6163 1.9959 1.9959 2.3351 2.3351 2.4853 2.4853 5.6460 5.6460 7.3535 7.3535 10.2008 10.2008 14.1925 14.1925 16.4447 16.4447 16.7446 16.7446 17.6470 17.6470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1045 PWs) bands (ev): -2.9741 -2.9741 1.4462 1.4462 1.5598 1.5598 2.0242 2.0242 2.2982 2.2982 2.3833 2.3833 5.8763 5.8763 8.6829 8.6829 10.4361 10.4361 14.5843 14.5843 16.0276 16.0276 16.5637 16.5637 17.5804 17.5804 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1044 PWs) bands (ev): -2.6951 -2.6951 1.4069 1.4069 1.4660 1.4660 1.9049 1.9049 2.3412 2.3412 2.3513 2.3513 4.9772 4.9772 10.1454 10.1454 10.3841 10.3841 13.5107 13.5107 15.9198 15.9198 16.2172 16.2172 17.7667 17.7667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1047 PWs) bands (ev): -2.8261 -2.8261 1.4612 1.4612 1.5425 1.5425 2.0195 2.0195 2.3066 2.3066 2.3949 2.3949 5.4587 5.4587 9.3269 9.3269 9.6590 9.6590 14.1760 14.1760 15.2277 15.2277 17.4697 17.4697 18.0439 18.0439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1045 PWs) bands (ev): -2.8558 -2.8558 1.5744 1.5744 1.6675 1.6675 2.1889 2.1889 2.3091 2.3091 2.4672 2.4672 6.1381 6.1381 8.2828 8.2828 8.5206 8.5206 12.3121 12.3121 16.3530 16.3530 18.0258 18.0258 19.4450 19.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1034 PWs) bands (ev): -2.7835 -2.7835 1.5907 1.5907 1.9101 1.9101 2.2546 2.2546 2.5151 2.5151 2.5339 2.5339 6.0701 6.0701 7.7204 7.7204 8.0182 8.0182 10.7364 10.7364 15.8393 15.8393 20.1893 20.1893 20.8697 20.8697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1047 PWs) bands (ev): -2.6539 -2.6539 1.5758 1.5758 2.0123 2.0123 2.2199 2.2199 2.5146 2.5146 2.9516 2.9516 5.4269 5.4269 7.0428 7.0428 7.9197 7.9197 10.9111 10.9111 16.0097 16.0097 20.2646 20.2646 20.8301 20.8301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1043 PWs) bands (ev): -2.5268 -2.5268 1.5336 1.5336 1.9434 1.9434 2.1255 2.1255 2.4571 2.4571 2.9411 2.9411 5.7201 5.7201 5.9333 5.9333 8.5110 8.5110 12.0083 12.0083 16.8569 16.8569 19.3810 19.3810 19.7248 19.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1056 PWs) bands (ev): -2.4710 -2.4710 1.4558 1.4558 1.7258 1.7258 2.0316 2.0316 2.3860 2.3860 2.5865 2.5865 5.1459 5.1459 7.1471 7.1471 9.4638 9.4638 13.2004 13.2004 16.6654 16.6654 17.5332 17.5332 18.8607 18.8607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1040 PWs) bands (ev): -2.5392 -2.5392 1.3967 1.3967 1.5180 1.5180 1.9254 1.9254 2.3447 2.3447 2.4095 2.4095 4.8653 4.8653 8.9279 8.9279 10.3162 10.3162 14.1113 14.1113 15.3668 15.3668 16.0973 16.0973 18.6998 18.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1056 PWs) bands (ev): -2.4186 -2.4186 1.3673 1.3673 1.3949 1.3949 1.8083 1.8083 2.3512 2.3512 2.3768 2.3768 4.5253 4.5253 10.3223 10.3223 10.5464 10.5464 13.2723 13.2723 15.4363 15.4363 15.7314 15.7314 17.9413 17.9413 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 0.2553 0.2553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1047 PWs) bands (ev): -2.4665 -2.4665 1.4256 1.4256 1.4999 1.4999 1.9137 1.9137 2.3500 2.3500 2.4105 2.4105 4.6858 4.6858 9.3362 9.3362 9.8520 9.8520 13.9130 13.9130 15.0268 15.0268 16.4987 16.4987 18.9643 18.9643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1051 PWs) bands (ev): -2.5679 -2.5679 1.5238 1.5238 1.7616 1.7616 2.1176 2.1176 2.3859 2.3859 2.5709 2.5709 5.1773 5.1773 7.7478 7.7478 8.7693 8.7693 12.5236 12.5236 16.5138 16.5138 18.5143 18.5143 18.5978 18.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1047 PWs) bands (ev): -2.6539 -2.6539 1.5758 1.5758 2.0123 2.0123 2.2199 2.2199 2.5146 2.5146 2.9516 2.9516 5.4269 5.4269 7.0428 7.0428 7.9197 7.9197 10.9111 10.9111 16.0097 16.0097 20.2646 20.2646 20.8301 20.8301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1034 PWs) bands (ev): -2.6859 -2.6859 1.5831 1.5831 2.1000 2.1000 2.2588 2.2588 2.5780 2.5780 3.2980 3.2980 4.9846 4.9846 7.4333 7.4333 7.7256 7.7256 9.9036 9.9036 15.5998 15.5998 21.5662 21.5662 21.9552 21.9552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1039 PWs) bands (ev): -3.3037 -3.3037 1.5112 1.5112 1.5896 1.5896 2.1357 2.1357 2.2692 2.2692 2.3482 2.3482 6.9027 6.9027 9.0797 9.0797 9.5197 9.5197 14.3017 14.3017 16.1250 16.1250 17.2565 17.2565 18.6057 18.6057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1029 PWs) bands (ev): -3.4271 -3.4271 1.5261 1.5261 1.5885 1.5885 2.1380 2.1380 2.2706 2.2706 2.3283 2.3283 7.1832 7.1832 8.8965 8.8965 10.1179 10.1179 13.9018 13.9018 17.2364 17.2364 17.4461 17.4461 17.8927 17.8927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1046 PWs) bands (ev): -2.9831 -2.9831 1.4940 1.4940 1.5940 1.5940 2.0931 2.0931 2.2860 2.2860 2.4172 2.4172 6.2855 6.2855 8.1759 8.1759 9.6880 9.6880 14.0466 14.0466 16.0727 16.0727 16.9048 16.9048 18.5476 18.5476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1049 PWs) bands (ev): -2.6233 -2.6233 1.4726 1.4726 1.6402 1.6402 2.0404 2.0404 2.3345 2.3345 2.4970 2.4970 5.3767 5.3767 7.8783 7.8783 9.3907 9.3907 14.0109 14.0109 15.4806 15.4806 17.5311 17.5311 18.5153 18.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1058 PWs) bands (ev): -2.4601 -2.4601 1.4538 1.4538 1.6846 1.6846 2.0292 2.0292 2.3662 2.3662 2.5383 2.5383 4.8962 4.8962 7.9822 7.9822 9.0461 9.0461 14.2080 14.2080 15.0529 15.0529 17.7456 17.7456 19.0144 19.0144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1047 PWs) bands (ev): -2.8261 -2.8261 1.4612 1.4612 1.5425 1.5425 2.0195 2.0195 2.3066 2.3066 2.3949 2.3949 5.4587 5.4587 9.3269 9.3269 9.6590 9.6590 14.1760 14.1760 15.2277 15.2277 17.4697 17.4697 18.0439 18.0439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1045 PWs) bands (ev): -2.9741 -2.9741 1.4462 1.4462 1.5598 1.5598 2.0242 2.0242 2.2982 2.2982 2.3833 2.3833 5.8763 5.8763 8.6829 8.6829 10.4361 10.4361 14.5843 14.5843 16.0276 16.0276 16.5637 16.5637 17.5804 17.5804 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1046 PWs) bands (ev): -2.9831 -2.9831 1.4940 1.4940 1.5940 1.5940 2.0931 2.0931 2.2860 2.2860 2.4172 2.4172 6.2855 6.2855 8.1759 8.1759 9.6880 9.6880 14.0466 14.0466 16.0727 16.0727 16.9048 16.9048 18.5476 18.5476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1045 PWs) bands (ev): -2.8558 -2.8558 1.5744 1.5744 1.6675 1.6675 2.1889 2.1889 2.3091 2.3091 2.4672 2.4672 6.1381 6.1381 8.2828 8.2828 8.5206 8.5206 12.3121 12.3121 16.3530 16.3530 18.0258 18.0258 19.4450 19.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1051 PWs) bands (ev): -2.6665 -2.6665 1.5600 1.5600 1.8405 1.8405 2.1821 2.1821 2.3954 2.3954 2.6365 2.6365 5.7528 5.7528 7.4496 7.4496 8.0530 8.0530 12.1733 12.1733 16.4675 16.4675 17.9471 17.9471 20.4880 20.4880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1052 PWs) bands (ev): -2.5180 -2.5180 1.5208 1.5208 1.8893 1.8893 2.1336 2.1336 2.4181 2.4181 2.8743 2.8743 5.4730 5.4730 6.7365 6.7365 7.8278 7.8278 13.0967 13.0967 16.7577 16.7577 17.8177 17.8177 19.4302 19.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1054 PWs) bands (ev): -2.4955 -2.4955 1.4818 1.4818 1.8127 1.8127 2.0772 2.0772 2.3845 2.3845 2.7275 2.7275 5.5866 5.5866 6.5720 6.5720 8.5129 8.5129 13.9583 13.9583 15.9667 15.9667 18.0410 18.0410 18.8125 18.8125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1049 PWs) bands (ev): -2.6233 -2.6233 1.4726 1.4726 1.6402 1.6402 2.0404 2.0404 2.3345 2.3345 2.4970 2.4970 5.3767 5.3767 7.8783 7.8783 9.3907 9.3907 14.0109 14.0109 15.4806 15.4806 17.5311 17.5311 18.5153 18.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1047 PWs) bands (ev): -2.4665 -2.4665 1.4256 1.4256 1.4999 1.4999 1.9137 1.9137 2.3500 2.3500 2.4105 2.4105 4.6858 4.6858 9.3362 9.3362 9.8520 9.8520 13.9130 13.9130 15.0268 15.0268 16.4987 16.4987 18.9643 18.9643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1040 PWs) bands (ev): -2.5392 -2.5392 1.3967 1.3967 1.5180 1.5180 1.9254 1.9254 2.3447 2.3447 2.4095 2.4095 4.8653 4.8653 8.9279 8.9279 10.3162 10.3162 14.1113 14.1113 15.3668 15.3668 16.0973 16.0973 18.6998 18.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1049 PWs) bands (ev): -2.6233 -2.6233 1.4726 1.4726 1.6402 1.6402 2.0404 2.0404 2.3345 2.3345 2.4970 2.4970 5.3767 5.3767 7.8783 7.8783 9.3907 9.3907 14.0109 14.0109 15.4806 15.4806 17.5311 17.5311 18.5153 18.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1051 PWs) bands (ev): -2.6665 -2.6665 1.5600 1.5600 1.8405 1.8405 2.1821 2.1821 2.3954 2.3954 2.6365 2.6365 5.7528 5.7528 7.4496 7.4496 8.0530 8.0530 12.1733 12.1733 16.4675 16.4675 17.9471 17.9471 20.4880 20.4880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1047 PWs) bands (ev): -2.6539 -2.6539 1.5758 1.5758 2.0123 2.0123 2.2199 2.2199 2.5146 2.5146 2.9516 2.9516 5.4269 5.4269 7.0428 7.0428 7.9197 7.9197 10.9111 10.9111 16.0097 16.0097 20.2646 20.2646 20.8301 20.8301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1046 PWs) bands (ev): -2.5961 -2.5961 1.5655 1.5655 2.0173 2.0173 2.1923 2.1923 2.4986 2.4986 3.1715 3.1715 5.3679 5.3679 6.9369 6.9369 7.1998 7.1998 11.6450 11.6450 16.2935 16.2935 19.5347 19.5347 20.3279 20.3279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1052 PWs) bands (ev): -2.5180 -2.5180 1.5208 1.5208 1.8893 1.8893 2.1336 2.1336 2.4181 2.4181 2.8743 2.8743 5.4730 5.4730 6.7365 6.7365 7.8278 7.8278 13.0967 13.0967 16.7577 16.7577 17.8177 17.8177 19.4302 19.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1058 PWs) bands (ev): -2.4601 -2.4601 1.4538 1.4538 1.6846 1.6846 2.0292 2.0292 2.3662 2.3662 2.5383 2.5383 4.8962 4.8962 7.9822 7.9822 9.0461 9.0461 14.2080 14.2080 15.0529 15.0529 17.7456 17.7456 19.0144 19.0144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1051 PWs) bands (ev): -2.5679 -2.5679 1.5238 1.5238 1.7616 1.7616 2.1176 2.1176 2.3859 2.3859 2.5709 2.5709 5.1773 5.1773 7.7478 7.7478 8.7693 8.7693 12.5236 12.5236 16.5138 16.5138 18.5143 18.5143 18.5978 18.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1049 PWs) bands (ev): -2.6233 -2.6233 1.4726 1.4726 1.6402 1.6402 2.0404 2.0404 2.3345 2.3345 2.4970 2.4970 5.3767 5.3767 7.8783 7.8783 9.3907 9.3907 14.0109 14.0109 15.4806 15.4806 17.5311 17.5311 18.5153 18.5153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1049 PWs) bands (ev): -2.6479 -2.6479 1.4174 1.4174 1.6163 1.6163 1.9959 1.9959 2.3351 2.3351 2.4853 2.4853 5.6460 5.6460 7.3535 7.3535 10.2008 10.2008 14.1925 14.1925 16.4447 16.4447 16.7446 16.7446 17.6470 17.6470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1052 PWs) bands (ev): -2.5180 -2.5180 1.5208 1.5208 1.8893 1.8893 2.1336 2.1336 2.4181 2.4181 2.8743 2.8743 5.4730 5.4730 6.7365 6.7365 7.8278 7.8278 13.0967 13.0967 16.7577 16.7577 17.8177 17.8177 19.4302 19.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1048 PWs) bands (ev): -2.4989 -2.4989 1.5163 1.5163 1.9252 1.9252 2.1331 2.1331 2.4251 2.4251 3.0817 3.0817 6.1998 6.1998 6.2881 6.2881 6.6730 6.6730 14.0103 14.0103 16.6458 16.6458 18.0289 18.0289 18.1392 18.1392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1056 PWs) bands (ev): -2.4710 -2.4710 1.4558 1.4558 1.7258 1.7258 2.0316 2.0316 2.3860 2.3860 2.5865 2.5865 5.1459 5.1459 7.1471 7.1471 9.4638 9.4638 13.2004 13.2004 16.6654 16.6654 17.5332 17.5332 18.8607 18.8607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1058 PWs) bands (ev): -2.4601 -2.4601 1.4538 1.4538 1.6846 1.6846 2.0292 2.0292 2.3662 2.3662 2.5383 2.5383 4.8962 4.8962 7.9822 7.9822 9.0461 9.0461 14.2080 14.2080 15.0529 15.0529 17.7456 17.7456 19.0144 19.0144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1054 PWs) bands (ev): -2.4955 -2.4955 1.4818 1.4818 1.8127 1.8127 2.0772 2.0772 2.3845 2.3845 2.7275 2.7275 5.5866 5.5866 6.5720 6.5720 8.5129 8.5129 13.9583 13.9583 15.9667 15.9667 18.0410 18.0410 18.8125 18.8125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1052 PWs) bands (ev): -2.5180 -2.5180 1.5208 1.5208 1.8893 1.8893 2.1336 2.1336 2.4181 2.4181 2.8743 2.8743 5.4730 5.4730 6.7365 6.7365 7.8278 7.8278 13.0967 13.0967 16.7577 16.7577 17.8177 17.8177 19.4302 19.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1043 PWs) bands (ev): -2.5268 -2.5268 1.5336 1.5336 1.9434 1.9434 2.1255 2.1255 2.4571 2.4571 2.9411 2.9411 5.7201 5.7201 5.9333 5.9333 8.5110 8.5110 12.0083 12.0083 16.8569 16.8569 19.3810 19.3810 19.7248 19.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5319 ev ! total energy = -121.22468855 Ry Harris-Foulkes estimate = -121.22468855 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -20.52836634 Ry hartree contribution = 25.24716131 Ry xc contribution = -29.54952882 Ry ewald contribution = -96.39394514 Ry smearing contrib. (-TS) = -0.00000955 Ry convergence has been achieved in 8 iterations Writing output data file CdSe.save init_run : 0.76s CPU 1.11s WALL ( 1 calls) electrons : 15.41s CPU 18.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.58s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.73s CPU 15.34s WALL ( 9 calls) sum_band : 2.35s CPU 2.41s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.28s CPU 0.30s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1235 calls) cegterg : 12.42s CPU 12.78s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.62s WALL ( 585 calls) addusdens : 0.24s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 6.78s CPU 7.18s WALL ( 2220 calls) s_psi : 0.21s CPU 0.22s WALL ( 2220 calls) g_psi : 0.02s CPU 0.01s WALL ( 1570 calls) cdiaghg : 4.84s CPU 4.88s WALL ( 2090 calls) cegterg:over : 0.31s CPU 0.31s WALL ( 1570 calls) cegterg:upda : 0.23s CPU 0.21s WALL ( 1570 calls) cegterg:last : 0.11s CPU 0.10s WALL ( 585 calls) cdiaghg:chol : 0.24s CPU 0.26s WALL ( 2090 calls) cdiaghg:inve : 0.06s CPU 0.06s WALL ( 2090 calls) cdiaghg:para : 0.26s CPU 0.34s WALL ( 4180 calls) Called by h_psi: h_psi:vloc : 6.26s CPU 6.63s WALL ( 2220 calls) h_psi:vnl : 0.53s CPU 0.54s WALL ( 2220 calls) add_vuspsi : 0.26s CPU 0.29s WALL ( 2220 calls) General routines calbec : 0.32s CPU 0.32s WALL ( 2805 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.00s CPU 0.00s WALL ( 72 calls) fftw : 6.60s CPU 6.91s WALL ( 200572 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.52s CPU 3.73s WALL ( 200917 calls) PWSCF : 18.33s CPU 26.99s WALL This run was terminated on: 16:53:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=