Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:25 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 64 16 5 2056 251 43 Max 65 17 6 2060 265 48 Sum 2335 583 187 74129 9305 1639 bravais-lattice index = 14 lattice parameter (alat) = 7.2625 a.u. unit-cell volume = 270.8539 (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 = 40.0000 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)= 7.262454 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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: 74129 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 9305 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2060) G-vector shells 0.00 Mb ( 502) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 17.99610, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 2.5 total cpu time spent up to now is 7.9 secs total energy = -121.35308997 Ry Harris-Foulkes estimate = -121.38280126 Ry estimated scf accuracy < 0.05615079 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.0 secs total energy = -121.36556881 Ry Harris-Foulkes estimate = -121.37019833 Ry estimated scf accuracy < 0.00846592 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-05, avg # of iterations = 2.3 total cpu time spent up to now is 12.0 secs total energy = -121.36756227 Ry Harris-Foulkes estimate = -121.36767066 Ry estimated scf accuracy < 0.00038012 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 4.1 total cpu time spent up to now is 14.8 secs total energy = -121.36768681 Ry Harris-Foulkes estimate = -121.36775586 Ry estimated scf accuracy < 0.00014324 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.6 secs total energy = -121.36771368 Ry Harris-Foulkes estimate = -121.36771345 Ry estimated scf accuracy < 0.00000109 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 19.3 secs total energy = -121.36771495 Ry Harris-Foulkes estimate = -121.36771507 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -4.5374 -4.5374 0.3419 0.3419 0.3419 0.3419 1.0213 1.0213 1.0213 1.0213 1.0215 1.0215 7.5242 7.5242 7.6598 7.6598 7.6598 7.6598 9.4078 9.4078 17.5595 17.5595 17.5595 17.5595 17.6250 17.6250 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 ( 1173 PWs) bands (ev): -4.3990 -4.3990 0.3225 0.3225 0.3396 0.3396 0.9750 0.9750 1.0232 1.0232 1.0307 1.0307 6.4632 6.4632 7.6797 7.6797 7.7579 7.7579 10.5430 10.5430 16.3892 16.3892 17.2214 17.2214 17.3482 17.3482 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 ( 1164 PWs) bands (ev): -4.0263 -4.0263 0.2638 0.2638 0.3160 0.3160 0.8649 0.8649 1.0451 1.0451 1.0539 1.0539 4.9507 4.9507 7.9539 7.9539 8.0077 8.0077 11.7938 11.7938 15.2551 15.2551 15.7575 15.7575 15.9947 15.9947 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 ( 1155 PWs) bands (ev): -3.5757 -3.5757 0.1931 0.1931 0.2546 0.2546 0.7380 0.7380 1.0763 1.0763 1.0854 1.0854 3.8604 3.8604 8.2572 8.2572 8.2848 8.2848 12.0098 12.0098 14.5660 14.5660 14.8402 14.8402 15.2375 15.2375 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 ( 1170 PWs) bands (ev): -3.3534 -3.3534 0.1617 0.1617 0.2089 0.2089 0.6705 0.6705 1.0847 1.0847 1.1060 1.1060 3.4699 3.4699 8.3957 8.3957 8.4115 8.4115 11.8809 11.8809 14.1367 14.1367 14.4096 14.4096 15.3990 15.3990 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1173 PWs) bands (ev): -4.3990 -4.3990 0.3225 0.3225 0.3396 0.3396 0.9750 0.9750 1.0232 1.0232 1.0307 1.0307 6.4632 6.4632 7.6797 7.6797 7.7579 7.7579 10.5430 10.5430 16.3892 16.3892 17.2214 17.2214 17.3482 17.3482 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 ( 1163 PWs) bands (ev): -4.3596 -4.3596 0.3163 0.3163 0.3442 0.3442 0.9700 0.9700 1.0146 1.0146 1.0483 1.0483 6.6474 6.6474 7.3819 7.3819 7.4777 7.4777 10.9547 10.9547 16.3953 16.3953 16.5169 16.5169 17.3132 17.3132 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 ( 1160 PWs) bands (ev): -4.0853 -4.0853 0.2840 0.2840 0.3388 0.3388 0.9145 0.9145 1.0169 1.0169 1.0856 1.0856 5.4827 5.4827 7.3770 7.3770 7.6541 7.6541 12.0113 12.0113 14.7378 14.7378 15.7589 15.7589 16.8876 16.8876 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 ( 1151 PWs) bands (ev): -3.6873 -3.6873 0.2466 0.2466 0.3132 0.3132 0.8273 0.8273 1.0475 1.0475 1.1258 1.1258 4.2759 4.2759 7.5946 7.5946 7.8087 7.8087 12.4183 12.4183 13.6791 13.6791 15.7733 15.7733 15.9252 15.9252 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 ( 1160 PWs) bands (ev): -3.3968 -3.3968 0.2132 0.2132 0.2921 0.2921 0.7546 0.7546 1.0851 1.0851 1.1385 1.1385 3.6282 3.6282 7.6238 7.6238 7.9820 7.9820 12.4325 12.4325 13.3082 13.3082 14.9666 14.9666 16.3678 16.3678 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 ( 1151 PWs) bands (ev): -3.4539 -3.4539 0.1929 0.1929 0.3037 0.3037 0.7569 0.7569 1.0796 1.0796 1.1383 1.1383 3.7784 3.7784 7.2880 7.2880 8.3263 8.3263 12.6600 12.6600 13.5023 13.5023 14.6760 14.6760 16.1827 16.1827 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 ( 1159 PWs) bands (ev): -3.8079 -3.8079 0.2282 0.2282 0.3269 0.3269 0.8257 0.8257 1.0396 1.0396 1.1162 1.1162 4.6224 4.6224 7.0678 7.0678 8.3818 8.3818 12.6575 12.6575 14.2632 14.2632 15.1708 15.1708 15.6901 15.6901 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 0.1443-0.2041 ( 1159 PWs) bands (ev): -4.1890 -4.1890 0.2875 0.2875 0.3390 0.3390 0.9154 0.9154 1.0173 1.0173 1.0680 1.0680 5.7188 5.7188 7.2114 7.2114 8.1129 8.1129 11.6219 11.6219 15.7136 15.7136 15.9189 15.9189 16.4334 16.4334 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 ( 1164 PWs) bands (ev): -4.0263 -4.0263 0.2638 0.2638 0.3160 0.3160 0.8649 0.8649 1.0451 1.0451 1.0539 1.0539 4.9507 4.9507 7.9539 7.9539 8.0077 8.0077 11.7938 11.7938 15.2551 15.2551 15.7575 15.7575 15.9947 15.9947 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 ( 1160 PWs) bands (ev): -4.0853 -4.0853 0.2840 0.2840 0.3388 0.3388 0.9145 0.9145 1.0169 1.0169 1.0856 1.0856 5.4827 5.4827 7.3770 7.3770 7.6541 7.6541 12.0113 12.0113 14.7378 14.7378 15.7589 15.7589 16.8876 16.8876 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 ( 1174 PWs) bands (ev): -3.9629 -3.9629 0.3366 0.3366 0.3453 0.3453 0.9801 0.9801 1.0056 1.0056 1.1270 1.1270 5.6843 5.6843 6.8866 6.8866 6.9947 6.9947 11.5159 11.5159 15.0413 15.0413 15.3408 15.3408 17.5806 17.5806 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 ( 1157 PWs) bands (ev): -3.7220 -3.7220 0.3275 0.3275 0.4379 0.4379 0.9665 0.9665 1.0653 1.0653 1.1925 1.1925 4.8403 4.8403 6.7947 6.7947 6.8818 6.8818 10.8559 10.8559 14.8952 14.8952 15.7540 15.7540 17.4674 17.4674 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 ( 1156 PWs) bands (ev): -3.4902 -3.4902 0.2899 0.2899 0.5102 0.5102 0.9092 0.9092 1.1245 1.1245 1.2878 1.2878 4.0875 4.0875 6.3400 6.3400 7.1495 7.1495 11.0516 11.0516 14.6035 14.6035 16.4335 16.4335 16.6254 16.6254 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 ( 1154 PWs) bands (ev): -3.4098 -3.4098 0.2399 0.2399 0.4810 0.4810 0.8398 0.8398 1.1174 1.1174 1.2976 1.2976 4.0685 4.0685 5.8336 5.8336 7.7113 7.7113 11.7694 11.7694 14.4514 14.4514 15.7452 15.7452 16.4599 16.4599 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 ( 1159 PWs) bands (ev): -3.5457 -3.5457 0.2103 0.2103 0.3892 0.3892 0.8059 0.8059 1.0719 1.0719 1.2077 1.2077 4.4376 4.4376 6.0088 6.0088 8.2530 8.2530 12.8363 12.8363 13.9606 13.9606 15.1657 15.1657 15.6865 15.6865 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 ( 1159 PWs) bands (ev): -3.8079 -3.8079 0.2282 0.2282 0.3269 0.3269 0.8257 0.8257 1.0396 1.0396 1.1162 1.1162 4.6224 4.6224 7.0678 7.0678 8.3818 8.3818 12.6575 12.6575 14.2632 14.2632 15.1708 15.1708 15.6901 15.6901 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 ( 1155 PWs) bands (ev): -3.5757 -3.5757 0.1931 0.1931 0.2546 0.2546 0.7380 0.7380 1.0763 1.0763 1.0854 1.0854 3.8604 3.8604 8.2572 8.2572 8.2848 8.2848 12.0098 12.0098 14.5660 14.5660 14.8402 14.8402 15.2375 15.2375 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 ( 1151 PWs) bands (ev): -3.6873 -3.6873 0.2466 0.2466 0.3132 0.3132 0.8273 0.8273 1.0475 1.0475 1.1258 1.1258 4.2759 4.2759 7.5946 7.5946 7.8087 7.8087 12.4183 12.4183 13.6791 13.6791 15.7733 15.7733 15.9252 15.9252 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 ( 1157 PWs) bands (ev): -3.7220 -3.7220 0.3275 0.3275 0.4379 0.4379 0.9665 0.9665 1.0653 1.0653 1.1925 1.1925 4.8403 4.8403 6.7947 6.7947 6.8818 6.8818 10.8559 10.8559 14.8952 14.8952 15.7540 15.7540 17.4674 17.4674 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 ( 1150 PWs) bands (ev): -3.6727 -3.6727 0.3387 0.3387 0.6318 0.6318 1.0071 1.0071 1.2309 1.2309 1.3051 1.3051 4.7811 4.7811 6.3541 6.3541 6.4657 6.4657 9.4602 9.4602 14.6315 14.6315 17.2306 17.2306 18.6936 18.6937 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 ( 1154 PWs) bands (ev): -3.5712 -3.5712 0.3283 0.3283 0.7131 0.7131 0.9808 0.9808 1.2334 1.2334 1.6206 1.6206 4.3275 4.3275 5.7793 5.7793 6.4515 6.4515 9.5158 9.5158 14.6620 14.6620 17.5572 17.5572 18.5589 18.5589 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 ( 1144 PWs) bands (ev): -3.4645 -3.4645 0.2979 0.2979 0.6563 0.6563 0.9115 0.9115 1.1818 1.1818 1.5860 1.5860 4.6437 4.6437 4.7992 4.7992 6.9517 6.9517 10.5315 10.5315 15.0118 15.0118 17.0962 17.0962 17.2843 17.2843 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 ( 1154 PWs) bands (ev): -3.4098 -3.4098 0.2399 0.2399 0.4810 0.4810 0.8398 0.8398 1.1174 1.1174 1.2976 1.2976 4.0685 4.0685 5.8336 5.8336 7.7113 7.7113 11.7694 11.7694 14.4514 14.4514 15.7452 15.7452 16.4599 16.4599 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 ( 1151 PWs) bands (ev): -3.4539 -3.4539 0.1929 0.1929 0.3037 0.3037 0.7569 0.7569 1.0796 1.0796 1.1383 1.1383 3.7784 3.7784 7.2880 7.2880 8.3263 8.3263 12.6600 12.6600 13.5023 13.5023 14.6760 14.6760 16.1827 16.1827 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 ( 1170 PWs) bands (ev): -3.3534 -3.3534 0.1617 0.1617 0.2089 0.2089 0.6705 0.6705 1.0847 1.0847 1.1060 1.1060 3.4699 3.4699 8.3957 8.3957 8.4115 8.4115 11.8809 11.8809 14.1367 14.1367 14.4096 14.4096 15.3990 15.3990 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1160 PWs) bands (ev): -3.3968 -3.3968 0.2132 0.2132 0.2921 0.2921 0.7546 0.7546 1.0851 1.0851 1.1385 1.1385 3.6282 3.6282 7.6238 7.6238 7.9820 7.9820 12.4325 12.4325 13.3082 13.3082 14.9666 14.9666 16.3678 16.3678 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 ( 1156 PWs) bands (ev): -3.4902 -3.4902 0.2899 0.2899 0.5102 0.5102 0.9092 0.9092 1.1245 1.1245 1.2878 1.2878 4.0875 4.0875 6.3400 6.3400 7.1495 7.1495 11.0516 11.0516 14.6035 14.6035 16.4335 16.4335 16.6254 16.6254 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 ( 1154 PWs) bands (ev): -3.5712 -3.5712 0.3283 0.3283 0.7131 0.7131 0.9808 0.9808 1.2334 1.2334 1.6206 1.6206 4.3275 4.3275 5.7793 5.7793 6.4515 6.4515 9.5158 9.5158 14.6620 14.6620 17.5572 17.5572 18.5589 18.5589 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 ( 1162 PWs) bands (ev): -3.6018 -3.6018 0.3334 0.3334 0.7841 0.7841 1.0104 1.0104 1.2835 1.2835 1.8722 1.8722 4.0192 4.0192 6.1242 6.1242 6.2351 6.2351 8.6548 8.6548 14.3983 14.3983 18.3820 18.3820 19.6364 19.6364 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1160 PWs) bands (ev): -4.0853 -4.0853 0.2840 0.2840 0.3388 0.3388 0.9145 0.9145 1.0169 1.0169 1.0856 1.0856 5.4827 5.4827 7.3770 7.3770 7.6541 7.6541 12.0113 12.0113 14.7378 14.7378 15.7589 15.7589 16.8876 16.8876 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 ( 1159 PWs) bands (ev): -4.1890 -4.1890 0.2875 0.2875 0.3390 0.3390 0.9154 0.9154 1.0173 1.0173 1.0680 1.0680 5.7188 5.7188 7.2114 7.2114 8.1129 8.1129 11.6219 11.6219 15.7136 15.7136 15.9189 15.9189 16.4334 16.4334 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 ( 1165 PWs) bands (ev): -3.8196 -3.8196 0.2746 0.2746 0.3549 0.3549 0.8856 0.8856 1.0304 1.0304 1.1471 1.1471 4.9578 4.9578 6.6637 6.6637 7.8377 7.8377 12.2444 12.2444 14.2623 14.2623 15.3683 15.3683 16.5739 16.5739 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 ( 1151 PWs) bands (ev): -3.5286 -3.5286 0.2530 0.2530 0.4088 0.4088 0.8499 0.8499 1.0725 1.0725 1.2189 1.2189 4.2253 4.2253 6.4313 6.4313 7.6715 7.6715 12.2693 12.2693 13.8275 13.8275 15.7203 15.7203 16.2513 16.2513 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 ( 1164 PWs) bands (ev): -3.3995 -3.3995 0.2387 0.2387 0.4442 0.4442 0.8432 0.8432 1.0991 1.0991 1.2556 1.2556 3.8478 3.8478 6.5176 6.5176 7.4237 7.4237 12.3851 12.3851 13.4983 13.4983 15.7919 15.7919 16.5539 16.5539 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 ( 1151 PWs) bands (ev): -3.6873 -3.6873 0.2466 0.2466 0.3132 0.3132 0.8273 0.8273 1.0475 1.0475 1.1258 1.1258 4.2759 4.2759 7.5946 7.5946 7.8087 7.8087 12.4183 12.4183 13.6791 13.6791 15.7733 15.7733 15.9252 15.9252 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 ( 1159 PWs) bands (ev): -3.8079 -3.8079 0.2282 0.2282 0.3269 0.3269 0.8257 0.8257 1.0396 1.0396 1.1162 1.1162 4.6224 4.6224 7.0678 7.0678 8.3818 8.3818 12.6575 12.6575 14.2632 14.2632 15.1708 15.1708 15.6901 15.6901 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 0.1021 ( 1165 PWs) bands (ev): -3.8196 -3.8196 0.2746 0.2746 0.3549 0.3549 0.8856 0.8856 1.0304 1.0304 1.1471 1.1471 4.9578 4.9578 6.6637 6.6637 7.8377 7.8377 12.2444 12.2444 14.2623 14.2623 15.3683 15.3683 16.5739 16.5739 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 ( 1157 PWs) bands (ev): -3.7220 -3.7220 0.3275 0.3275 0.4379 0.4379 0.9665 0.9665 1.0653 1.0653 1.1925 1.1925 4.8403 4.8403 6.7947 6.7947 6.8818 6.8818 10.8559 10.8559 14.8952 14.8952 15.7540 15.7540 17.4674 17.4674 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 ( 1171 PWs) bands (ev): -3.5739 -3.5739 0.3166 0.3166 0.5758 0.5758 0.9580 0.9580 1.1381 1.1381 1.3542 1.3542 4.5457 4.5457 6.0904 6.0904 6.6106 6.6106 10.6053 10.6053 15.0021 15.0021 15.8820 15.8820 17.8397 17.8397 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 ( 1157 PWs) bands (ev): -3.4557 -3.4557 0.2893 0.2893 0.6149 0.6149 0.9195 0.9195 1.1453 1.1453 1.5358 1.5358 4.3932 4.3932 5.4958 5.4958 6.4397 6.4397 11.3243 11.3243 14.9449 14.9449 16.0144 16.0144 17.0081 17.0081 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 ( 1162 PWs) bands (ev): -3.4334 -3.4334 0.2607 0.2607 0.5503 0.5503 0.8792 0.8792 1.1141 1.1141 1.4180 1.4180 4.4515 4.4515 5.3603 5.3603 7.0060 7.0060 12.0663 12.0663 14.3087 14.3087 15.9945 15.9945 16.5297 16.5297 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 ( 1151 PWs) bands (ev): -3.5286 -3.5286 0.2530 0.2530 0.4088 0.4088 0.8499 0.8499 1.0725 1.0725 1.2189 1.2189 4.2253 4.2253 6.4313 6.4313 7.6715 7.6715 12.2693 12.2693 13.8275 13.8275 15.7203 15.7203 16.2513 16.2513 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 ( 1160 PWs) bands (ev): -3.3968 -3.3968 0.2132 0.2132 0.2921 0.2921 0.7546 0.7546 1.0851 1.0851 1.1385 1.1385 3.6282 3.6282 7.6238 7.6238 7.9820 7.9820 12.4325 12.4325 13.3082 13.3082 14.9666 14.9666 16.3678 16.3678 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 ( 1151 PWs) bands (ev): -3.4539 -3.4539 0.1929 0.1929 0.3037 0.3037 0.7569 0.7569 1.0796 1.0796 1.1383 1.1383 3.7784 3.7784 7.2880 7.2880 8.3263 8.3263 12.6600 12.6600 13.5023 13.5023 14.6760 14.6760 16.1827 16.1827 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 ( 1151 PWs) bands (ev): -3.5286 -3.5286 0.2530 0.2530 0.4088 0.4088 0.8499 0.8499 1.0725 1.0725 1.2189 1.2189 4.2253 4.2253 6.4313 6.4313 7.6715 7.6715 12.2693 12.2693 13.8275 13.8275 15.7203 15.7203 16.2513 16.2513 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 ( 1171 PWs) bands (ev): -3.5739 -3.5739 0.3166 0.3166 0.5758 0.5758 0.9580 0.9580 1.1381 1.1381 1.3542 1.3542 4.5457 4.5457 6.0904 6.0904 6.6106 6.6106 10.6053 10.6053 15.0021 15.0021 15.8820 15.8820 17.8397 17.8397 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 ( 1154 PWs) bands (ev): -3.5712 -3.5712 0.3283 0.3283 0.7131 0.7131 0.9808 0.9808 1.2334 1.2334 1.6206 1.6206 4.3275 4.3275 5.7793 5.7793 6.4515 6.4515 9.5158 9.5158 14.6620 14.6620 17.5572 17.5572 18.5589 18.5589 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 ( 1156 PWs) bands (ev): -3.5250 -3.5250 0.3211 0.3211 0.7198 0.7198 0.9608 0.9608 1.2171 1.2171 1.7660 1.7660 4.3412 4.3412 5.7243 5.7243 5.8558 5.8558 10.0614 10.0614 14.8566 14.8566 17.4310 17.4310 17.6143 17.6143 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 ( 1157 PWs) bands (ev): -3.4557 -3.4557 0.2893 0.2893 0.6149 0.6149 0.9195 0.9195 1.1453 1.1453 1.5358 1.5358 4.3932 4.3932 5.4958 5.4958 6.4397 6.4397 11.3243 11.3243 14.9449 14.9449 16.0144 16.0144 17.0081 17.0081 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 ( 1164 PWs) bands (ev): -3.3995 -3.3995 0.2387 0.2387 0.4442 0.4442 0.8432 0.8432 1.0991 1.0991 1.2556 1.2556 3.8478 3.8478 6.5176 6.5176 7.4237 7.4237 12.3851 12.3851 13.4983 13.4983 15.7919 15.7919 16.5539 16.5539 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 ( 1156 PWs) bands (ev): -3.4902 -3.4902 0.2899 0.2899 0.5102 0.5102 0.9092 0.9092 1.1245 1.1245 1.2878 1.2878 4.0875 4.0875 6.3400 6.3400 7.1495 7.1495 11.0516 11.0516 14.6035 14.6035 16.4335 16.4335 16.6254 16.6254 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 ( 1151 PWs) bands (ev): -3.5286 -3.5286 0.2530 0.2530 0.4088 0.4088 0.8499 0.8499 1.0725 1.0725 1.2189 1.2189 4.2253 4.2253 6.4313 6.4313 7.6715 7.6715 12.2693 12.2693 13.8275 13.8275 15.7203 15.7203 16.2513 16.2513 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 ( 1159 PWs) bands (ev): -3.5457 -3.5457 0.2103 0.2103 0.3892 0.3892 0.8059 0.8059 1.0719 1.0719 1.2077 1.2077 4.4376 4.4376 6.0088 6.0088 8.2530 8.2530 12.8363 12.8363 13.9606 13.9606 15.1657 15.1657 15.6865 15.6865 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 ( 1157 PWs) bands (ev): -3.4557 -3.4557 0.2893 0.2893 0.6149 0.6149 0.9195 0.9195 1.1453 1.1453 1.5358 1.5358 4.3932 4.3932 5.4958 5.4958 6.4397 6.4397 11.3243 11.3243 14.9449 14.9449 16.0144 16.0144 17.0081 17.0081 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 ( 1144 PWs) bands (ev): -3.4424 -3.4424 0.2873 0.2873 0.6450 0.6450 0.9224 0.9224 1.1456 1.1456 1.6910 1.6910 5.0743 5.0743 5.1046 5.1046 5.4768 5.4768 11.8819 11.8819 15.1398 15.1398 16.0752 16.0752 16.0844 16.0844 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 ( 1154 PWs) bands (ev): -3.4098 -3.4098 0.2399 0.2399 0.4810 0.4810 0.8398 0.8398 1.1174 1.1174 1.2976 1.2976 4.0685 4.0685 5.8336 5.8336 7.7113 7.7113 11.7694 11.7694 14.4514 14.4514 15.7452 15.7452 16.4599 16.4599 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 ( 1164 PWs) bands (ev): -3.3995 -3.3995 0.2387 0.2387 0.4442 0.4442 0.8432 0.8432 1.0991 1.0991 1.2556 1.2556 3.8478 3.8478 6.5176 6.5176 7.4237 7.4237 12.3851 12.3851 13.4983 13.4983 15.7919 15.7919 16.5539 16.5539 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 ( 1162 PWs) bands (ev): -3.4334 -3.4334 0.2607 0.2607 0.5503 0.5503 0.8792 0.8792 1.1141 1.1141 1.4180 1.4180 4.4515 4.4515 5.3603 5.3603 7.0060 7.0060 12.0663 12.0663 14.3087 14.3087 15.9945 15.9945 16.5297 16.5297 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 ( 1157 PWs) bands (ev): -3.4557 -3.4557 0.2893 0.2893 0.6149 0.6149 0.9195 0.9195 1.1453 1.1453 1.5358 1.5358 4.3932 4.3932 5.4958 5.4958 6.4397 6.4397 11.3243 11.3243 14.9449 14.9449 16.0144 16.0144 17.0081 17.0081 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 ( 1144 PWs) bands (ev): -3.4645 -3.4645 0.2979 0.2979 0.6563 0.6563 0.9115 0.9115 1.1818 1.1818 1.5860 1.5860 4.6437 4.6437 4.7992 4.7992 6.9517 6.9517 10.5315 10.5315 15.0118 15.0118 17.0962 17.0962 17.2843 17.2843 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 8.5398 ev ! total energy = -121.36771502 Ry Harris-Foulkes estimate = -121.36771502 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.66978966 Ry hartree contribution = 25.98551281 Ry xc contribution = -28.05213136 Ry ewald contribution = -95.63130675 Ry smearing contrib. (-TS) = -0.00000005 Ry convergence has been achieved in 7 iterations Writing output data file CdS.save init_run : 0.98s CPU 1.27s WALL ( 1 calls) electrons : 15.84s CPU 18.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.61s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.51s CPU 14.43s WALL ( 8 calls) sum_band : 2.84s CPU 2.87s WALL ( 8 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 0.03s WALL ( 8 calls) newd : 0.45s CPU 0.48s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 1105 calls) cegterg : 12.10s CPU 12.44s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.03s WALL ( 520 calls) addusdens : 0.40s CPU 0.41s WALL ( 8 calls) Called by *egterg: h_psi : 6.72s CPU 6.97s WALL ( 2113 calls) s_psi : 0.32s CPU 0.32s WALL ( 2113 calls) g_psi : 0.02s CPU 0.01s WALL ( 1528 calls) cdiaghg : 4.61s CPU 4.73s WALL ( 1983 calls) cegterg:over : 0.34s CPU 0.29s WALL ( 1528 calls) cegterg:upda : 0.17s CPU 0.21s WALL ( 1528 calls) cegterg:last : 0.12s CPU 0.09s WALL ( 520 calls) cdiaghg:chol : 0.26s CPU 0.26s WALL ( 1983 calls) cdiaghg:inve : 0.04s CPU 0.06s WALL ( 1983 calls) cdiaghg:para : 0.35s CPU 0.33s WALL ( 3966 calls) Called by h_psi: h_psi:vloc : 6.08s CPU 6.21s WALL ( 2113 calls) h_psi:vnl : 0.64s CPU 0.75s WALL ( 2113 calls) add_vuspsi : 0.38s CPU 0.43s WALL ( 2113 calls) General routines calbec : 0.34s CPU 0.40s WALL ( 2633 calls) fft : 0.09s CPU 0.08s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 6.34s CPU 6.51s WALL ( 179956 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.47s CPU 3.52s WALL ( 180262 calls) PWSCF : 19.46s CPU 25.34s WALL This run was terminated on: 16:53:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=