Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 4 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 22 17 5 425 271 49 Max 23 18 6 428 282 52 Sum 817 613 199 15353 9985 1807 bravais-lattice index = 14 lattice parameter (alat) = 7.3680 a.u. unit-cell volume = 282.8374 (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 = 41.0000 Ry charge density cutoff = 217.0000 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)= 7.368017 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 As 5.00 74.92160 As( 1.00) In 13.00 114.81800 In( 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: 15353 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9985 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 26) NL pseudopotentials 0.03 Mb ( 42, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 426) G-vector shells 0.00 Mb ( 167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 84, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 17.99684, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 17.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 2.2 total cpu time spent up to now is 5.0 secs total energy = -160.59777629 Ry Harris-Foulkes estimate = -160.63387343 Ry estimated scf accuracy < 0.05409232 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.5 secs total energy = -160.61280390 Ry Harris-Foulkes estimate = -160.62737503 Ry estimated scf accuracy < 0.02512934 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.9 secs total energy = -160.61797155 Ry Harris-Foulkes estimate = -160.61799860 Ry estimated scf accuracy < 0.00024389 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 3.5 total cpu time spent up to now is 9.8 secs total energy = -160.61807364 Ry Harris-Foulkes estimate = -160.61808579 Ry estimated scf accuracy < 0.00004567 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 1.2 total cpu time spent up to now is 10.9 secs total energy = -160.61807884 Ry Harris-Foulkes estimate = -160.61807911 Ry estimated scf accuracy < 0.00000092 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 2.8 total cpu time spent up to now is 12.5 secs total energy = -160.61807918 Ry Harris-Foulkes estimate = -160.61807939 Ry estimated scf accuracy < 0.00000037 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 13.8 secs total energy = -160.61807928 Ry Harris-Foulkes estimate = -160.61807933 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-10, avg # of iterations = 1.9 total cpu time spent up to now is 15.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -4.6801 -4.6801 -4.6801 -4.6801 -3.8396 -3.8396 -3.8396 -3.8396 -3.8229 -3.8229 -2.7454 -2.7454 9.7371 9.7371 10.1695 10.1695 10.1695 10.1695 10.5986 10.5986 17.6116 17.6116 17.6116 17.6116 17.6693 17.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -4.6831 -4.6831 -4.6769 -4.6769 -3.8498 -3.8498 -3.8347 -3.8347 -3.8168 -3.8168 -2.5473 -2.5473 8.0304 8.0304 9.9236 9.9236 10.1977 10.1977 12.2200 12.2200 16.4682 16.4682 16.8701 16.8701 17.1387 17.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1260 PWs) bands (ev): -4.6917 -4.6917 -4.6709 -4.6709 -3.8754 -3.8754 -3.8217 -3.8217 -3.8021 -3.8021 -1.9765 -1.9765 5.8216 5.8216 10.0590 10.0590 10.3060 10.3060 12.9360 12.9360 15.1466 15.1466 15.5060 15.5060 16.0005 16.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6298 0.6298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1254 PWs) bands (ev): -4.7018 -4.7018 -4.6669 -4.6669 -3.9010 -3.9010 -3.8069 -3.8069 -3.7870 -3.7870 -1.1682 -1.1682 3.9578 3.9578 10.2861 10.2861 10.4967 10.4967 12.6881 12.6881 13.9277 13.9277 14.2581 14.2581 15.7476 15.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8803 0.8803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1260 PWs) bands (ev): -4.7064 -4.7064 -4.6658 -4.6658 -3.9115 -3.9115 -3.8002 -3.8002 -3.7806 -3.7806 -0.6682 -0.6682 3.0952 3.0952 10.4267 10.4267 10.6163 10.6163 12.5104 12.5104 13.4453 13.4453 13.7714 13.7714 15.6317 15.6317 occupation numbers 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1267 PWs) bands (ev): -4.6831 -4.6831 -4.6769 -4.6769 -3.8498 -3.8498 -3.8347 -3.8347 -3.8168 -3.8168 -2.5473 -2.5473 8.0304 8.0304 9.9236 9.9236 10.1977 10.1977 12.2200 12.2200 16.4682 16.4682 16.8701 16.8701 17.1387 17.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1267 PWs) bands (ev): -4.6856 -4.6856 -4.6775 -4.6775 -3.8576 -3.8576 -3.8379 -3.8379 -3.8120 -3.8120 -2.4686 -2.4686 8.1928 8.1928 9.4467 9.4467 9.7240 9.7240 12.9359 12.9359 15.4348 15.4348 16.3259 16.3259 17.5090 17.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1269 PWs) bands (ev): -4.6973 -4.6973 -4.6744 -4.6744 -3.8831 -3.8831 -3.8357 -3.8357 -3.7968 -3.7968 -1.9950 -1.9950 6.5523 6.5523 9.2794 9.2794 9.6826 9.6826 13.0899 13.0899 14.6334 14.6334 16.0258 16.0258 17.0416 17.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -4.7094 -4.7094 -4.6724 -4.6724 -3.9070 -3.9070 -3.8280 -3.8280 -3.7828 -3.7828 -1.2250 -1.2250 4.6591 4.6591 9.3398 9.3398 9.5917 9.5917 12.3045 12.3045 14.3826 14.3826 15.7929 15.7929 17.0002 17.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -4.7145 -4.7145 -4.6724 -4.6724 -3.9189 -3.9189 -3.8209 -3.8209 -3.7768 -3.7768 -0.5209 -0.5209 3.3937 3.3937 9.0917 9.0917 9.7582 9.7582 12.2094 12.2094 14.1793 14.1793 14.7429 14.7429 17.3331 17.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -4.7093 -4.7093 -4.6734 -4.6734 -3.9121 -3.9121 -3.8229 -3.8229 -3.7812 -3.7812 -0.7123 -0.7123 3.6834 3.6834 8.6677 8.6677 10.3322 10.3322 12.7175 12.7175 14.0958 14.0958 14.2594 14.2594 17.3827 17.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1261 PWs) bands (ev): -4.6976 -4.6976 -4.6749 -4.6749 -3.8887 -3.8887 -3.8326 -3.8326 -3.7928 -3.7928 -1.5224 -1.5224 5.2021 5.2021 8.5833 8.5833 10.7063 10.7063 13.6089 13.6089 14.3267 14.3267 14.3990 14.3990 16.7958 16.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1265 PWs) bands (ev): -4.6873 -4.6873 -4.6761 -4.6761 -3.8628 -3.8628 -3.8371 -3.8371 -3.8068 -3.8068 -2.2116 -2.2116 6.9145 6.9145 9.0712 9.0712 10.5479 10.5479 13.3639 13.3639 15.2920 15.2920 15.6150 15.6150 16.3250 16.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1260 PWs) bands (ev): -4.6917 -4.6917 -4.6709 -4.6709 -3.8754 -3.8754 -3.8217 -3.8217 -3.8021 -3.8021 -1.9765 -1.9765 5.8216 5.8216 10.0590 10.0590 10.3060 10.3060 12.9360 12.9360 15.1466 15.1466 15.5060 15.5060 16.0005 16.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6298 0.6298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1269 PWs) bands (ev): -4.6973 -4.6973 -4.6744 -4.6744 -3.8831 -3.8831 -3.8357 -3.8357 -3.7968 -3.7968 -1.9950 -1.9950 6.5523 6.5523 9.2794 9.2794 9.6826 9.6826 13.0899 13.0899 14.6334 14.6334 16.0258 16.0258 17.0416 17.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1283 PWs) bands (ev): -4.7276 -4.7276 -4.6719 -4.6719 -3.9203 -3.9203 -3.8401 -3.8401 -3.7765 -3.7765 -1.5982 -1.5982 6.7458 6.7458 8.5434 8.5434 8.8145 8.8145 11.1692 11.1692 15.0199 15.0199 16.6985 16.6985 18.2147 18.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1261 PWs) bands (ev): -4.7562 -4.7562 -4.6703 -4.6703 -3.9439 -3.9439 -3.8405 -3.8405 -3.7602 -3.7602 -0.8889 -0.8889 5.5327 5.5327 8.1697 8.1697 8.4713 8.4713 10.2955 10.2955 15.0507 15.0507 17.3689 17.3689 18.0161 18.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7867 0.7867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1247 PWs) bands (ev): -4.7618 -4.7618 -4.6715 -4.6715 -3.9490 -3.9490 -3.8409 -3.8409 -3.7582 -3.7582 -0.1305 -0.1305 4.2217 4.2217 7.2514 7.2514 8.6552 8.6552 10.6816 10.6816 15.8207 15.8207 16.9019 16.9019 17.6450 17.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -4.7432 -4.7432 -4.6753 -4.6753 -3.9370 -3.9370 -3.8438 -3.8438 -3.7684 -3.7684 -0.0317 -0.0317 3.9365 3.9365 6.6902 6.6902 9.2891 9.2891 11.4049 11.4049 15.7419 15.7419 16.0972 16.0972 18.4399 18.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -4.7152 -4.7152 -4.6787 -4.6787 -3.9112 -3.9112 -3.8456 -3.8456 -3.7818 -3.7818 -0.7511 -0.7511 4.6110 4.6110 7.0534 7.0534 10.1736 10.1736 12.4410 12.4410 14.7375 14.7375 15.6379 15.6379 17.1625 17.1625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1261 PWs) bands (ev): -4.6976 -4.6976 -4.6749 -4.6749 -3.8887 -3.8887 -3.8326 -3.8326 -3.7928 -3.7928 -1.5224 -1.5224 5.2021 5.2021 8.5833 8.5833 10.7063 10.7063 13.6089 13.6089 14.3267 14.3267 14.3990 14.3990 16.7958 16.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1254 PWs) bands (ev): -4.7018 -4.7018 -4.6669 -4.6669 -3.9010 -3.9010 -3.8069 -3.8069 -3.7870 -3.7870 -1.1682 -1.1682 3.9578 3.9578 10.2861 10.2861 10.4967 10.4967 12.6881 12.6881 13.9277 13.9277 14.2581 14.2581 15.7476 15.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8803 0.8803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 1257 PWs) bands (ev): -4.7094 -4.7094 -4.6724 -4.6724 -3.9070 -3.9070 -3.8280 -3.8280 -3.7828 -3.7828 -1.2250 -1.2250 4.6591 4.6591 9.3398 9.3398 9.5917 9.5917 12.3045 12.3045 14.3826 14.3826 15.7929 15.7929 17.0002 17.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1261 PWs) bands (ev): -4.7562 -4.7562 -4.6703 -4.6703 -3.9439 -3.9439 -3.8405 -3.8405 -3.7602 -3.7602 -0.8889 -0.8889 5.5327 5.5327 8.1697 8.1697 8.4713 8.4713 10.2955 10.2955 15.0507 15.0507 17.3689 17.3689 18.0161 18.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7867 0.7867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1254 PWs) bands (ev): -4.8093 -4.8093 -4.6671 -4.6671 -3.9690 -3.9690 -3.8425 -3.8425 -3.7362 -3.7362 -0.2750 -0.2750 5.5976 5.5976 7.7893 7.7893 8.0543 8.0543 8.4156 8.4156 14.2316 14.2316 19.5105 19.5105 19.9309 19.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4330-0.7655 ( 1244 PWs) bands (ev): -4.8253 -4.8253 -4.6669 -4.6669 -3.9741 -3.9741 -3.8439 -3.8439 -3.7311 -3.7311 0.3574 0.3574 5.0144 5.0144 6.3255 6.3255 7.8992 7.8992 9.1791 9.1791 14.5939 14.5939 19.1664 19.1664 19.5902 19.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4330-0.6124 ( 1250 PWs) bands (ev): -4.7950 -4.7950 -4.6699 -4.6699 -3.9634 -3.9634 -3.8466 -3.8466 -3.7469 -3.7469 0.4868 0.4868 4.7400 4.7400 5.3960 5.3960 8.3813 8.3813 10.2654 10.2654 15.9647 15.9647 17.6883 17.6883 19.1703 19.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9711 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1247 PWs) bands (ev): -4.7432 -4.7432 -4.6753 -4.6753 -3.9370 -3.9370 -3.8438 -3.8438 -3.7684 -3.7684 -0.0317 -0.0317 3.9365 3.9365 6.6902 6.6902 9.2891 9.2891 11.4049 11.4049 15.7419 15.7419 16.0972 16.0972 18.4399 18.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -4.7093 -4.7093 -4.6734 -4.6734 -3.9121 -3.9121 -3.8229 -3.8229 -3.7812 -3.7812 -0.7123 -0.7123 3.6834 3.6834 8.6677 8.6677 10.3322 10.3322 12.7175 12.7175 14.0958 14.0958 14.2594 14.2594 17.3827 17.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1260 PWs) bands (ev): -4.7064 -4.7064 -4.6658 -4.6658 -3.9115 -3.9115 -3.8002 -3.8002 -3.7806 -3.7806 -0.6682 -0.6682 3.0952 3.0952 10.4267 10.4267 10.6163 10.6163 12.5104 12.5104 13.4453 13.4453 13.7714 13.7714 15.6317 15.6317 occupation numbers 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1246 PWs) bands (ev): -4.7145 -4.7145 -4.6724 -4.6724 -3.9189 -3.9189 -3.8209 -3.8209 -3.7768 -3.7768 -0.5209 -0.5209 3.3937 3.3937 9.0917 9.0917 9.7582 9.7582 12.2094 12.2094 14.1793 14.1793 14.7429 14.7429 17.3331 17.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -4.7618 -4.7618 -4.6715 -4.6715 -3.9490 -3.9490 -3.8409 -3.8409 -3.7582 -3.7582 -0.1305 -0.1305 4.2217 4.2217 7.2514 7.2514 8.6552 8.6552 10.6816 10.6816 15.8207 15.8207 16.9019 16.9019 17.6450 17.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -4.8253 -4.8253 -4.6669 -4.6669 -3.9741 -3.9741 -3.8439 -3.8439 -3.7311 -3.7311 0.3574 0.3574 5.0144 5.0144 6.3255 6.3255 7.8992 7.8992 9.1791 9.1791 14.5939 14.5939 19.1664 19.1664 19.5902 19.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 1234 PWs) bands (ev): -4.8538 -4.8538 -4.6654 -4.6654 -3.9811 -3.9811 -3.8432 -3.8432 -3.7183 -3.7183 0.6164 0.6164 4.7804 4.7804 7.4802 7.4802 7.5090 7.5090 7.7691 7.7691 13.9702 13.9702 20.3576 20.3576 20.8933 20.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1269 PWs) bands (ev): -4.6973 -4.6973 -4.6744 -4.6744 -3.8831 -3.8831 -3.8357 -3.8357 -3.7968 -3.7968 -1.9950 -1.9950 6.5523 6.5523 9.2794 9.2794 9.6826 9.6826 13.0899 13.0899 14.6334 14.6334 16.0258 16.0258 17.0416 17.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1265 PWs) bands (ev): -4.6873 -4.6873 -4.6761 -4.6761 -3.8628 -3.8628 -3.8371 -3.8371 -3.8068 -3.8068 -2.2116 -2.2116 6.9145 6.9145 9.0712 9.0712 10.5479 10.5479 13.3639 13.3639 15.2920 15.2920 15.6150 15.6150 16.3250 16.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1260 PWs) bands (ev): -4.7160 -4.7160 -4.6740 -4.6740 -3.9101 -3.9101 -3.8388 -3.8388 -3.7823 -3.7823 -1.3939 -1.3939 5.6685 5.6685 8.1012 8.1012 9.7165 9.7165 12.1398 12.1398 15.1881 15.1881 15.8302 15.8302 16.8768 16.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1253 PWs) bands (ev): -4.7319 -4.7319 -4.6746 -4.6746 -3.9296 -3.9296 -3.8378 -3.8378 -3.7735 -3.7735 -0.5791 -0.5791 4.3929 4.3929 7.6089 7.6089 9.0043 9.0043 12.3975 12.3975 14.3090 14.3090 16.4959 16.4959 17.4526 17.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -4.7379 -4.7379 -4.6750 -4.6750 -3.9369 -3.9369 -3.8360 -3.8360 -3.7706 -3.7706 -0.0940 -0.0940 3.6780 3.6780 7.6401 7.6401 8.5164 8.5164 12.7595 12.7595 13.7451 13.7451 16.7044 16.7044 18.3798 18.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -4.7094 -4.7094 -4.6724 -4.6724 -3.9070 -3.9070 -3.8280 -3.8280 -3.7828 -3.7828 -1.2250 -1.2250 4.6591 4.6591 9.3398 9.3398 9.5917 9.5917 12.3045 12.3045 14.3826 14.3826 15.7929 15.7929 17.0002 17.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1261 PWs) bands (ev): -4.6976 -4.6976 -4.6749 -4.6749 -3.8887 -3.8887 -3.8326 -3.8326 -3.7928 -3.7928 -1.5224 -1.5224 5.2021 5.2021 8.5833 8.5833 10.7063 10.7063 13.6089 13.6089 14.3267 14.3267 14.3990 14.3990 16.7958 16.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1260 PWs) bands (ev): -4.7160 -4.7160 -4.6740 -4.6740 -3.9101 -3.9101 -3.8388 -3.8388 -3.7823 -3.7823 -1.3939 -1.3939 5.6685 5.6685 8.1012 8.1012 9.7165 9.7165 12.1398 12.1398 15.1881 15.1881 15.8302 15.8302 16.8768 16.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1261 PWs) bands (ev): -4.7562 -4.7562 -4.6703 -4.6703 -3.9439 -3.9439 -3.8405 -3.8405 -3.7602 -3.7602 -0.8889 -0.8889 5.5327 5.5327 8.1697 8.1697 8.4713 8.4713 10.2955 10.2955 15.0507 15.0507 17.3689 17.3689 18.0161 18.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7867 0.7867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1256 PWs) bands (ev): -4.7844 -4.7844 -4.6695 -4.6695 -3.9605 -3.9605 -3.8417 -3.8417 -3.7496 -3.7496 -0.1635 -0.1635 5.0330 5.0330 7.2833 7.2833 7.4010 7.4010 10.6426 10.6426 15.2287 15.2287 16.7729 16.7729 19.5816 19.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -4.7840 -4.7840 -4.6712 -4.6712 -3.9628 -3.9628 -3.8416 -3.8416 -3.7543 -3.7543 0.3772 0.3772 4.5264 4.5264 6.2120 6.2120 7.2777 7.2777 11.7339 11.7339 15.5594 15.5594 16.5716 16.5716 18.8516 18.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -4.7608 -4.7608 -4.6740 -4.6740 -3.9511 -3.9511 -3.8414 -3.8414 -3.7652 -3.7652 0.1492 0.1492 4.3969 4.3969 6.2349 6.2349 7.9242 7.9242 12.6606 12.6606 14.4290 14.4290 17.4345 17.4345 17.9524 17.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1253 PWs) bands (ev): -4.7319 -4.7319 -4.6746 -4.6746 -3.9296 -3.9296 -3.8378 -3.8378 -3.7735 -3.7735 -0.5791 -0.5791 4.3929 4.3929 7.6089 7.6089 9.0043 9.0043 12.3975 12.3975 14.3090 14.3090 16.4959 16.4959 17.4526 17.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -4.7145 -4.7145 -4.6724 -4.6724 -3.9189 -3.9189 -3.8209 -3.8209 -3.7768 -3.7768 -0.5209 -0.5209 3.3937 3.3937 9.0917 9.0917 9.7582 9.7582 12.2094 12.2094 14.1793 14.1793 14.7429 14.7429 17.3331 17.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -4.7093 -4.7093 -4.6734 -4.6734 -3.9121 -3.9121 -3.8229 -3.8229 -3.7812 -3.7812 -0.7123 -0.7123 3.6834 3.6834 8.6677 8.6677 10.3322 10.3322 12.7175 12.7175 14.0958 14.0958 14.2594 14.2594 17.3827 17.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1253 PWs) bands (ev): -4.7319 -4.7319 -4.6746 -4.6746 -3.9296 -3.9296 -3.8378 -3.8378 -3.7735 -3.7735 -0.5791 -0.5791 4.3929 4.3929 7.6089 7.6089 9.0043 9.0043 12.3975 12.3975 14.3090 14.3090 16.4959 16.4959 17.4526 17.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1256 PWs) bands (ev): -4.7844 -4.7844 -4.6695 -4.6695 -3.9605 -3.9605 -3.8417 -3.8417 -3.7496 -3.7496 -0.1635 -0.1635 5.0330 5.0330 7.2833 7.2833 7.4010 7.4010 10.6426 10.6426 15.2287 15.2287 16.7729 16.7729 19.5816 19.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -4.8253 -4.8253 -4.6669 -4.6669 -3.9741 -3.9741 -3.8439 -3.8439 -3.7311 -3.7311 0.3574 0.3574 5.0144 5.0144 6.3255 6.3255 7.8992 7.8992 9.1791 9.1791 14.5939 14.5939 19.1664 19.1664 19.5902 19.5902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.3062 ( 1250 PWs) bands (ev): -4.8238 -4.8238 -4.6674 -4.6674 -3.9751 -3.9751 -3.8437 -3.8437 -3.7346 -3.7346 0.6130 0.6130 5.0894 5.0894 5.7773 5.7773 7.0324 7.0324 10.2671 10.2671 15.0018 15.0018 17.8730 17.8730 20.0876 20.0876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1246 PWs) bands (ev): -4.7840 -4.7840 -4.6712 -4.6712 -3.9628 -3.9628 -3.8416 -3.8416 -3.7543 -3.7543 0.3772 0.3772 4.5264 4.5264 6.2120 6.2120 7.2777 7.2777 11.7339 11.7339 15.5594 15.5594 16.5716 16.5716 18.8516 18.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -4.7379 -4.7379 -4.6750 -4.6750 -3.9369 -3.9369 -3.8360 -3.8360 -3.7706 -3.7706 -0.0940 -0.0940 3.6780 3.6780 7.6401 7.6401 8.5164 8.5164 12.7595 12.7595 13.7451 13.7451 16.7044 16.7044 18.3798 18.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -4.7618 -4.7618 -4.6715 -4.6715 -3.9490 -3.9490 -3.8409 -3.8409 -3.7582 -3.7582 -0.1305 -0.1305 4.2217 4.2217 7.2514 7.2514 8.6552 8.6552 10.6816 10.6816 15.8207 15.8207 16.9019 16.9019 17.6450 17.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1253 PWs) bands (ev): -4.7319 -4.7319 -4.6746 -4.6746 -3.9296 -3.9296 -3.8378 -3.8378 -3.7735 -3.7735 -0.5791 -0.5791 4.3929 4.3929 7.6089 7.6089 9.0043 9.0043 12.3975 12.3975 14.3090 14.3090 16.4959 16.4959 17.4526 17.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -4.7152 -4.7152 -4.6787 -4.6787 -3.9112 -3.9112 -3.8456 -3.8456 -3.7818 -3.7818 -0.7511 -0.7511 4.6110 4.6110 7.0534 7.0534 10.1736 10.1736 12.4410 12.4410 14.7375 14.7375 15.6379 15.6379 17.1625 17.1625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -4.7840 -4.7840 -4.6712 -4.6712 -3.9628 -3.9628 -3.8416 -3.8416 -3.7543 -3.7543 0.3772 0.3772 4.5264 4.5264 6.2120 6.2120 7.2777 7.2777 11.7339 11.7339 15.5594 15.5594 16.5716 16.5716 18.8516 18.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1232 PWs) bands (ev): -4.7914 -4.7914 -4.6713 -4.6713 -3.9698 -3.9698 -3.8386 -3.8386 -3.7558 -3.7558 0.6093 0.6093 5.1529 5.1529 5.9274 5.9274 5.9463 5.9463 12.9710 12.9710 14.7453 14.7453 17.3162 17.3162 17.4044 17.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -4.7432 -4.7432 -4.6753 -4.6753 -3.9370 -3.9370 -3.8438 -3.8438 -3.7684 -3.7684 -0.0317 -0.0317 3.9365 3.9365 6.6902 6.6902 9.2891 9.2891 11.4049 11.4049 15.7419 15.7419 16.0972 16.0972 18.4399 18.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -4.7379 -4.7379 -4.6750 -4.6750 -3.9369 -3.9369 -3.8360 -3.8360 -3.7706 -3.7706 -0.0940 -0.0940 3.6780 3.6780 7.6401 7.6401 8.5164 8.5164 12.7595 12.7595 13.7451 13.7451 16.7044 16.7044 18.3798 18.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -4.7608 -4.7608 -4.6740 -4.6740 -3.9511 -3.9511 -3.8414 -3.8414 -3.7652 -3.7652 0.1492 0.1492 4.3969 4.3969 6.2349 6.2349 7.9242 7.9242 12.6606 12.6606 14.4290 14.4290 17.4345 17.4345 17.9524 17.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -4.7840 -4.7840 -4.6712 -4.6712 -3.9628 -3.9628 -3.8416 -3.8416 -3.7543 -3.7543 0.3772 0.3772 4.5264 4.5264 6.2120 6.2120 7.2777 7.2777 11.7339 11.7339 15.5594 15.5594 16.5716 16.5716 18.8516 18.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -4.7950 -4.7950 -4.6699 -4.6699 -3.9634 -3.9634 -3.8466 -3.8466 -3.7469 -3.7469 0.4868 0.4868 4.7400 4.7400 5.3960 5.3960 8.3813 8.3813 10.2654 10.2654 15.9647 15.9647 17.6883 17.6883 19.1703 19.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9711 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3132 ev ! total energy = -160.61807930 Ry Harris-Foulkes estimate = -160.61807930 Ry estimated scf accuracy < 9.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -36.65097939 Ry hartree contribution = 32.80833360 Ry xc contribution = -57.81813820 Ry ewald contribution = -98.95715493 Ry smearing contrib. (-TS) = -0.00014039 Ry convergence has been achieved in 8 iterations Writing output data file InAs.save init_run : 0.45s CPU 0.52s WALL ( 1 calls) electrons : 12.61s CPU 13.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.35s CPU 0.39s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.64s CPU 11.15s WALL ( 9 calls) sum_band : 1.83s CPU 1.84s WALL ( 9 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) newd : 0.14s CPU 0.14s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1235 calls) cegterg : 10.29s CPU 10.64s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.63s WALL ( 585 calls) addusdens : 0.06s CPU 0.05s WALL ( 9 calls) Called by *egterg: h_psi : 5.40s CPU 5.75s WALL ( 2076 calls) s_psi : 0.22s CPU 0.21s WALL ( 2076 calls) g_psi : 0.00s CPU 0.01s WALL ( 1426 calls) cdiaghg : 4.15s CPU 4.17s WALL ( 1946 calls) cegterg:over : 0.26s CPU 0.28s WALL ( 1426 calls) cegterg:upda : 0.22s CPU 0.20s WALL ( 1426 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 586 calls) cdiaghg:chol : 0.20s CPU 0.23s WALL ( 1946 calls) cdiaghg:inve : 0.02s CPU 0.05s WALL ( 1946 calls) cdiaghg:para : 0.32s CPU 0.30s WALL ( 3892 calls) Called by h_psi: h_psi:vloc : 4.84s CPU 5.23s WALL ( 2076 calls) h_psi:vnl : 0.56s CPU 0.52s WALL ( 2076 calls) add_vuspsi : 0.28s CPU 0.28s WALL ( 2076 calls) General routines calbec : 0.35s CPU 0.31s WALL ( 2661 calls) fft : 0.00s CPU 0.02s WALL ( 273 calls) ffts : 0.00s CPU 0.00s WALL ( 72 calls) fftw : 5.48s CPU 5.89s WALL ( 186328 calls) interpolate : 0.00s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 3.57s CPU 3.72s WALL ( 186673 calls) PWSCF : 15.29s CPU 17.13s WALL This run was terminated on: 13: 6:22 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=