Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47:26 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 21 16 5 397 257 45 Max 22 17 6 403 275 48 Sum 769 595 187 14361 9505 1687 bravais-lattice index = 14 lattice parameter (alat) = 7.2437 a.u. unit-cell volume = 268.7663 (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)= 7.243747 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 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 In 13.00 114.81800 In( 1.00) P 5.00 30.97380 P( 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: 14361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9505 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 26) NL pseudopotentials 0.04 Mb ( 36, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 398) G-vector shells 0.00 Mb ( 142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 72, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99691, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 20.5 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 = 4.73E-04, avg # of iterations = 1.7 total cpu time spent up to now is 5.9 secs total energy = -154.17506342 Ry Harris-Foulkes estimate = -154.23318550 Ry estimated scf accuracy < 0.08386945 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -154.19498214 Ry Harris-Foulkes estimate = -154.21985182 Ry estimated scf accuracy < 0.04489329 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.9 total cpu time spent up to now is 9.2 secs total energy = -154.20590692 Ry Harris-Foulkes estimate = -154.20610543 Ry estimated scf accuracy < 0.00084026 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 2.9 total cpu time spent up to now is 11.3 secs total energy = -154.20617728 Ry Harris-Foulkes estimate = -154.20617767 Ry estimated scf accuracy < 0.00000751 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 2.2 total cpu time spent up to now is 12.9 secs total energy = -154.20617865 Ry Harris-Foulkes estimate = -154.20617891 Ry estimated scf accuracy < 0.00000146 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 14.4 secs total energy = -154.20617888 Ry Harris-Foulkes estimate = -154.20617893 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-10, avg # of iterations = 2.1 total cpu time spent up to now is 16.0 secs total energy = -154.20617891 Ry Harris-Foulkes estimate = -154.20617891 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 17.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -4.6481 -4.6481 -4.6481 -4.6481 -3.8064 -3.8064 -3.8064 -3.8064 -3.7937 -3.7937 -2.3079 -2.3079 9.7709 9.7709 9.9432 9.9432 9.9432 9.9432 11.2518 11.2518 17.2873 17.2873 17.2873 17.2874 17.3425 17.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1209 PWs) bands (ev): -4.6506 -4.6506 -4.6438 -4.6438 -3.8166 -3.8166 -3.8000 -3.8000 -3.7864 -3.7864 -2.0989 -2.0989 8.2388 8.2388 9.8717 9.8717 9.9748 9.9748 12.5386 12.5386 16.3696 16.3696 16.8266 16.8266 17.0252 17.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1197 PWs) bands (ev): -4.6581 -4.6581 -4.6352 -4.6352 -3.8419 -3.8419 -3.7829 -3.7829 -3.7688 -3.7688 -1.4905 -1.4905 6.0642 6.0642 10.0110 10.0110 10.0873 10.0873 13.2075 13.2075 15.1496 15.1496 15.4532 15.4532 15.9525 15.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -4.6674 -4.6674 -4.6290 -4.6290 -3.8672 -3.8672 -3.7635 -3.7635 -3.7508 -3.7508 -0.6006 -0.6006 4.1482 4.1482 10.2358 10.2358 10.2737 10.2737 12.8960 12.8960 13.9130 13.9130 14.2131 14.2131 15.9428 15.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1194 PWs) bands (ev): -4.6717 -4.6717 -4.6271 -4.6271 -3.8776 -3.8776 -3.7549 -3.7549 -3.7430 -3.7430 -0.0101 -0.0101 3.2031 3.2031 10.3734 10.3734 10.3863 10.3863 12.6966 12.6966 13.4308 13.4308 13.7349 13.7349 15.8993 15.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1349 0.1349 0.0569 0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1209 PWs) bands (ev): -4.6506 -4.6506 -4.6438 -4.6438 -3.8166 -3.8166 -3.8000 -3.8000 -3.7864 -3.7864 -2.0989 -2.0989 8.2388 8.2388 9.8717 9.8717 9.9748 9.9748 12.5386 12.5386 16.3696 16.3696 16.8266 16.8266 17.0252 17.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1199 PWs) bands (ev): -4.6512 -4.6512 -4.6452 -4.6452 -3.8208 -3.8208 -3.8053 -3.8053 -3.7801 -3.7801 -2.0196 -2.0196 8.4617 8.4617 9.4248 9.4248 9.5483 9.5483 13.0839 13.0839 15.6275 15.6275 16.2139 16.2139 17.3141 17.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -4.6604 -4.6604 -4.6403 -4.6403 -3.8439 -3.8439 -3.8008 -3.8008 -3.7618 -3.7618 -1.5221 -1.5221 6.8150 6.8150 9.2399 9.2399 9.6031 9.6031 13.1779 13.1779 14.7529 14.7529 15.8915 15.8915 16.8843 16.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1193 PWs) bands (ev): -4.6712 -4.6712 -4.6355 -4.6355 -3.8680 -3.8680 -3.7877 -3.7877 -3.7450 -3.7450 -0.6885 -0.6885 4.8796 4.8796 9.3031 9.3031 9.5493 9.5493 12.4081 12.4081 14.3666 14.3666 15.6569 15.6569 16.8209 16.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -4.6765 -4.6765 -4.6333 -4.6333 -3.8808 -3.8808 -3.7759 -3.7759 -3.7385 -3.7385 0.1254 0.1254 3.5149 3.5149 9.1076 9.1076 9.6780 9.6780 12.3096 12.3096 14.1374 14.1374 14.6327 14.6327 17.3325 17.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1184 PWs) bands (ev): -4.6725 -4.6725 -4.6339 -4.6339 -3.8749 -3.8749 -3.7772 -3.7772 -3.7442 -3.7442 -0.1013 -0.1013 3.8400 3.8400 8.6851 8.6851 10.2116 10.2116 12.8309 12.8309 14.0534 14.0534 14.2378 14.2378 17.2631 17.2631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -4.6623 -4.6623 -4.6371 -4.6371 -3.8526 -3.8526 -3.7909 -3.7909 -3.7573 -3.7573 -1.0096 -1.0096 5.4474 5.4474 8.5801 8.5801 10.5296 10.5296 13.7774 13.7774 14.3556 14.3556 14.4320 14.4320 16.5191 16.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -4.6537 -4.6537 -4.6412 -4.6412 -3.8283 -3.8283 -3.8003 -3.8003 -3.7737 -3.7737 -1.7462 -1.7462 7.1763 7.1763 9.0219 9.0219 10.3648 10.3648 13.5933 13.5933 15.3719 15.3719 15.6643 15.6643 16.1136 16.1137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2263 0.2263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1197 PWs) bands (ev): -4.6581 -4.6581 -4.6352 -4.6352 -3.8419 -3.8419 -3.7829 -3.7829 -3.7688 -3.7688 -1.4905 -1.4905 6.0642 6.0642 10.0110 10.0110 10.0873 10.0873 13.2075 13.2075 15.1496 15.1496 15.4532 15.4532 15.9525 15.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -4.6604 -4.6604 -4.6403 -4.6403 -3.8439 -3.8439 -3.8008 -3.8008 -3.7618 -3.7618 -1.5221 -1.5221 6.8150 6.8150 9.2399 9.2399 9.6031 9.6031 13.1779 13.1779 14.7529 14.7529 15.8915 15.8915 16.8843 16.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -4.6838 -4.6838 -4.6390 -4.6390 -3.8715 -3.8715 -3.8084 -3.8084 -3.7384 -3.7384 -1.1179 -1.1179 7.0702 7.0702 8.5731 8.5731 8.7130 8.7130 11.2908 11.2908 14.9541 14.9541 16.6696 16.6696 18.0330 18.0330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -4.7079 -4.7079 -4.6363 -4.6363 -3.8927 -3.8927 -3.8069 -3.8069 -3.7193 -3.7193 -0.3610 -0.3610 5.7924 5.7924 8.2165 8.2165 8.4351 8.4351 10.4256 10.4256 14.9257 14.9257 17.2493 17.2493 17.7895 17.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1194 PWs) bands (ev): -4.7129 -4.7129 -4.6353 -4.6353 -3.8989 -3.8989 -3.8033 -3.8033 -3.7170 -3.7170 0.5038 0.5038 4.3723 4.3723 7.3194 7.3194 8.6333 8.6333 10.8058 10.8058 15.5599 15.5599 16.6825 16.6825 17.5512 17.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -4.6974 -4.6974 -4.6370 -4.6370 -3.8895 -3.8895 -3.8022 -3.8022 -3.7297 -3.7297 0.6421 0.6421 4.0579 4.0579 6.7505 6.7505 9.2429 9.2429 11.5305 11.5305 15.5874 15.5874 15.8946 15.8946 17.9242 17.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1195 PWs) bands (ev): -4.6750 -4.6750 -4.6396 -4.6396 -3.8688 -3.8688 -3.8019 -3.8019 -3.7453 -3.7453 -0.1778 -0.1778 4.8401 4.8401 7.0811 7.0811 10.0693 10.0693 12.5670 12.5670 14.6619 14.6619 15.6415 15.6415 16.7575 16.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -4.6623 -4.6623 -4.6371 -4.6371 -3.8526 -3.8526 -3.7909 -3.7909 -3.7573 -3.7573 -1.0096 -1.0096 5.4474 5.4474 8.5801 8.5801 10.5296 10.5296 13.7774 13.7774 14.3556 14.3556 14.4320 14.4320 16.5191 16.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1185 PWs) bands (ev): -4.6674 -4.6674 -4.6290 -4.6290 -3.8672 -3.8672 -3.7635 -3.7635 -3.7508 -3.7508 -0.6006 -0.6006 4.1482 4.1482 10.2358 10.2358 10.2737 10.2737 12.8960 12.8960 13.9130 13.9130 14.2131 14.2131 15.9428 15.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 1193 PWs) bands (ev): -4.6712 -4.6712 -4.6355 -4.6355 -3.8680 -3.8680 -3.7877 -3.7877 -3.7450 -3.7450 -0.6885 -0.6885 4.8796 4.8796 9.3031 9.3031 9.5493 9.5493 12.4081 12.4081 14.3666 14.3666 15.6569 15.6569 16.8209 16.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -4.7079 -4.7079 -4.6363 -4.6363 -3.8927 -3.8927 -3.8069 -3.8069 -3.7193 -3.7193 -0.3610 -0.3610 5.7924 5.7924 8.2165 8.2165 8.4351 8.4351 10.4256 10.4256 14.9257 14.9257 17.2493 17.2493 17.7895 17.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1194 PWs) bands (ev): -4.7537 -4.7537 -4.6342 -4.6342 -3.9125 -3.9125 -3.8109 -3.8109 -3.6923 -3.6923 0.2889 0.2889 5.8315 5.8315 7.8478 7.8478 7.9945 7.9945 8.6136 8.6136 14.1744 14.1744 19.3368 19.3368 19.6451 19.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -4.7677 -4.7677 -4.6330 -4.6330 -3.9172 -3.9172 -3.8112 -3.8112 -3.6865 -3.6865 1.0160 1.0160 5.1442 5.1442 6.4152 6.4152 7.9051 7.9051 9.3133 9.3133 14.4871 14.4871 18.9751 18.9751 19.3727 19.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -4.7409 -4.7409 -4.6338 -4.6338 -3.9086 -3.9086 -3.8110 -3.8110 -3.7045 -3.7045 1.2107 1.2107 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1181 PWs) bands (ev): -4.6974 -4.6974 -4.6370 -4.6370 -3.8895 -3.8895 -3.8022 -3.8022 -3.7297 -3.7297 0.6421 0.6421 4.0579 4.0579 6.7505 6.7505 9.2429 9.2429 11.5305 11.5305 15.5874 15.5874 15.8946 15.8946 17.9242 17.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1184 PWs) bands (ev): -4.6725 -4.6725 -4.6339 -4.6339 -3.8749 -3.8749 -3.7772 -3.7772 -3.7442 -3.7442 -0.1013 -0.1013 3.8400 3.8400 8.6851 8.6851 10.2116 10.2116 12.8309 12.8309 14.0534 14.0534 14.2378 14.2378 17.2631 17.2631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1194 PWs) bands (ev): -4.6717 -4.6717 -4.6271 -4.6271 -3.8776 -3.8776 -3.7549 -3.7549 -3.7430 -3.7430 -0.0101 -0.0101 3.2031 3.2031 10.3734 10.3734 10.3863 10.3863 12.6966 12.6966 13.4308 13.4308 13.7349 13.7349 15.8993 15.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1349 0.1349 0.0569 0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1196 PWs) bands (ev): -4.6765 -4.6765 -4.6333 -4.6333 -3.8808 -3.8808 -3.7759 -3.7759 -3.7385 -3.7385 0.1254 0.1254 3.5149 3.5149 9.1076 9.1076 9.6780 9.6780 12.3096 12.3096 14.1374 14.1374 14.6327 14.6327 17.3325 17.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1194 PWs) bands (ev): -4.7129 -4.7129 -4.6353 -4.6353 -3.8989 -3.8989 -3.8033 -3.8033 -3.7170 -3.7170 0.5038 0.5038 4.3723 4.3723 7.3194 7.3194 8.6333 8.6333 10.8058 10.8058 15.5599 15.5599 16.6825 16.6825 17.5512 17.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -4.7677 -4.7677 -4.6330 -4.6330 -3.9172 -3.9172 -3.8112 -3.8112 -3.6865 -3.6865 1.0160 1.0160 5.1442 5.1442 6.4152 6.4152 7.9051 7.9051 9.3133 9.3133 14.4871 14.4871 18.9751 18.9751 19.3727 19.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1162 PWs) bands (ev): -4.7932 -4.7932 -4.6326 -4.6326 -3.9225 -3.9225 -3.8115 -3.8115 -3.6721 -3.6721 1.3107 1.3107 4.8284 4.8284 7.5786 7.5786 7.7217 7.7217 7.7522 7.7522 13.9144 13.9144 20.3898 20.3898 20.9848 20.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -4.6604 -4.6604 -4.6403 -4.6403 -3.8439 -3.8439 -3.8008 -3.8008 -3.7618 -3.7618 -1.5221 -1.5221 6.8150 6.8150 9.2399 9.2399 9.6031 9.6031 13.1779 13.1779 14.7529 14.7529 15.8915 15.8915 16.8843 16.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1187 PWs) bands (ev): -4.6537 -4.6537 -4.6412 -4.6412 -3.8283 -3.8283 -3.8003 -3.8003 -3.7737 -3.7737 -1.7462 -1.7462 7.1763 7.1763 9.0219 9.0219 10.3648 10.3648 13.5933 13.5933 15.3719 15.3719 15.6643 15.6643 16.1136 16.1137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2263 0.2263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1196 PWs) bands (ev): -4.6748 -4.6748 -4.6389 -4.6389 -3.8661 -3.8661 -3.8023 -3.8023 -3.7446 -3.7446 -0.8877 -0.8877 5.9410 5.9410 8.0992 8.0992 9.6608 9.6608 12.2247 12.2247 15.2299 15.2299 15.6365 15.6365 16.8026 16.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1188 PWs) bands (ev): -4.6881 -4.6881 -4.6373 -4.6373 -3.8844 -3.8844 -3.7969 -3.7969 -3.7348 -3.7348 0.0086 0.0086 4.5895 4.5895 7.6472 7.6472 9.0074 9.0074 12.3946 12.3946 14.3551 14.3551 16.2148 16.2148 17.2271 17.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -4.6934 -4.6934 -4.6367 -4.6367 -3.8917 -3.8917 -3.7929 -3.7929 -3.7320 -3.7320 0.5840 0.5840 3.7814 3.7814 7.7016 7.7016 8.5294 8.5294 12.6978 12.6978 13.8337 13.8337 16.3844 16.3844 17.9157 17.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1193 PWs) bands (ev): -4.6712 -4.6712 -4.6355 -4.6355 -3.8680 -3.8680 -3.7877 -3.7877 -3.7450 -3.7450 -0.6885 -0.6885 4.8796 4.8796 9.3031 9.3031 9.5493 9.5493 12.4081 12.4081 14.3666 14.3666 15.6569 15.6569 16.8209 16.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1192 PWs) bands (ev): -4.6623 -4.6623 -4.6371 -4.6371 -3.8526 -3.8526 -3.7909 -3.7909 -3.7573 -3.7573 -1.0096 -1.0096 5.4474 5.4474 8.5801 8.5801 10.5296 10.5296 13.7774 13.7774 14.3556 14.3556 14.4320 14.4320 16.5191 16.5191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -4.6748 -4.6748 -4.6389 -4.6389 -3.8661 -3.8661 -3.8023 -3.8023 -3.7446 -3.7446 -0.8877 -0.8877 5.9410 5.9410 8.0992 8.0992 9.6608 9.6608 12.2247 12.2247 15.2299 15.2299 15.6365 15.6365 16.8026 16.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1200 PWs) bands (ev): -4.7079 -4.7079 -4.6363 -4.6363 -3.8927 -3.8927 -3.8069 -3.8069 -3.7193 -3.7193 -0.3610 -0.3610 5.7924 5.7924 8.2165 8.2165 8.4351 8.4351 10.4256 10.4256 14.9257 14.9257 17.2493 17.2493 17.7895 17.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1191 PWs) bands (ev): -4.7318 -4.7318 -4.6347 -4.6347 -3.9071 -3.9071 -3.8069 -3.8069 -3.7072 -3.7072 0.4351 0.4351 5.2497 5.2497 7.3189 7.3189 7.4446 7.4446 10.7110 10.7110 15.0767 15.0767 16.6941 16.6941 19.1577 19.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -4.7312 -4.7312 -4.6346 -4.6346 -3.9103 -3.9103 -3.8037 -3.8037 -3.7129 -3.7129 1.0824 1.0824 4.6376 4.6376 6.2754 6.2754 7.3225 7.3225 11.7502 11.7502 15.4875 15.4875 16.3614 16.3614 18.3397 18.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -4.7114 -4.7114 -4.6364 -4.6364 -3.9011 -3.9011 -3.8009 -3.8009 -3.7260 -3.7260 0.8277 0.8277 4.5430 4.5430 6.2760 6.2760 7.9657 7.9657 12.6016 12.6016 14.5045 14.5045 17.0523 17.0523 17.5093 17.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1188 PWs) bands (ev): -4.6881 -4.6881 -4.6373 -4.6373 -3.8844 -3.8844 -3.7969 -3.7969 -3.7348 -3.7348 0.0086 0.0086 4.5895 4.5895 7.6472 7.6472 9.0074 9.0074 12.3946 12.3946 14.3551 14.3551 16.2148 16.2148 17.2271 17.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1196 PWs) bands (ev): -4.6765 -4.6765 -4.6333 -4.6333 -3.8808 -3.8808 -3.7759 -3.7759 -3.7385 -3.7385 0.1254 0.1254 3.5149 3.5149 9.1076 9.1076 9.6780 9.6780 12.3096 12.3096 14.1374 14.1374 14.6327 14.6327 17.3325 17.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1184 PWs) bands (ev): -4.6725 -4.6725 -4.6339 -4.6339 -3.8749 -3.8749 -3.7772 -3.7772 -3.7442 -3.7442 -0.1013 -0.1013 3.8400 3.8400 8.6851 8.6851 10.2116 10.2116 12.8309 12.8309 14.0534 14.0534 14.2378 14.2378 17.2631 17.2631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1188 PWs) bands (ev): -4.6881 -4.6881 -4.6373 -4.6373 -3.8844 -3.8844 -3.7969 -3.7969 -3.7348 -3.7348 0.0086 0.0086 4.5895 4.5895 7.6472 7.6472 9.0074 9.0074 12.3946 12.3946 14.3551 14.3551 16.2148 16.2148 17.2271 17.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -4.7318 -4.7318 -4.6347 -4.6347 -3.9071 -3.9071 -3.8069 -3.8069 -3.7072 -3.7072 0.4351 0.4351 5.2497 5.2497 7.3189 7.3189 7.4446 7.4446 10.7110 10.7110 15.0767 15.0767 16.6941 16.6941 19.1577 19.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -4.7677 -4.7677 -4.6330 -4.6330 -3.9172 -3.9172 -3.8112 -3.8112 -3.6865 -3.6865 1.0160 1.0160 5.1442 5.1442 6.4152 6.4152 7.9051 7.9051 9.3133 9.3133 14.4871 14.4871 18.9751 18.9751 19.3727 19.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1182 PWs) bands (ev): -4.7661 -4.7661 -4.6328 -4.6328 -3.9187 -3.9187 -3.8097 -3.8097 -3.6903 -3.6903 1.3311 1.3311 5.1372 5.1372 5.9153 5.9153 7.0617 7.0617 10.3426 10.3426 14.8612 14.8612 17.8016 17.8016 19.4872 19.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6001 0.6001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1191 PWs) bands (ev): -4.7312 -4.7312 -4.6346 -4.6346 -3.9103 -3.9103 -3.8037 -3.8037 -3.7129 -3.7129 1.0824 1.0824 4.6376 4.6376 6.2754 6.2754 7.3225 7.3225 11.7502 11.7502 15.4875 15.4875 16.3614 16.3614 18.3397 18.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -4.6934 -4.6934 -4.6367 -4.6367 -3.8917 -3.8917 -3.7929 -3.7929 -3.7320 -3.7320 0.5840 0.5840 3.7814 3.7814 7.7016 7.7016 8.5294 8.5294 12.6978 12.6978 13.8337 13.8337 16.3844 16.3844 17.9157 17.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1194 PWs) bands (ev): -4.7129 -4.7129 -4.6353 -4.6353 -3.8989 -3.8989 -3.8033 -3.8033 -3.7170 -3.7170 0.5038 0.5038 4.3723 4.3723 7.3194 7.3194 8.6333 8.6333 10.8058 10.8058 15.5599 15.5599 16.6825 16.6825 17.5512 17.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1188 PWs) bands (ev): -4.6881 -4.6881 -4.6373 -4.6373 -3.8844 -3.8844 -3.7969 -3.7969 -3.7348 -3.7348 0.0086 0.0086 4.5895 4.5895 7.6472 7.6472 9.0074 9.0074 12.3946 12.3946 14.3551 14.3551 16.2148 16.2148 17.2271 17.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1195 PWs) bands (ev): -4.6750 -4.6750 -4.6396 -4.6396 -3.8688 -3.8688 -3.8019 -3.8019 -3.7453 -3.7453 -0.1778 -0.1778 4.8401 4.8401 7.0811 7.0811 10.0693 10.0693 12.5670 12.5670 14.6619 14.6619 15.6415 15.6415 16.7575 16.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -4.7312 -4.7312 -4.6346 -4.6346 -3.9103 -3.9103 -3.8037 -3.8037 -3.7129 -3.7129 1.0824 1.0824 4.6376 4.6376 6.2754 6.2754 7.3225 7.3225 11.7502 11.7502 15.4875 15.4875 16.3614 16.3614 18.3397 18.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1176 PWs) bands (ev): -4.7372 -4.7372 -4.6342 -4.6342 -3.9173 -3.9173 -3.7993 -3.7993 -3.7148 -3.7148 1.3539 1.3539 5.2714 5.2714 5.9326 5.9326 6.0304 6.0304 12.8290 12.8290 14.9312 14.9312 16.9932 16.9932 17.0176 17.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1181 PWs) bands (ev): -4.6974 -4.6974 -4.6370 -4.6370 -3.8895 -3.8895 -3.8022 -3.8022 -3.7297 -3.7297 0.6421 0.6421 4.0579 4.0579 6.7505 6.7505 9.2429 9.2429 11.5305 11.5305 15.5874 15.5874 15.8946 15.8946 17.9242 17.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1198 PWs) bands (ev): -4.6934 -4.6934 -4.6367 -4.6367 -3.8917 -3.8917 -3.7929 -3.7929 -3.7320 -3.7320 0.5840 0.5840 3.7814 3.7814 7.7016 7.7016 8.5294 8.5294 12.6978 12.6978 13.8337 13.8337 16.3844 16.3844 17.9157 17.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1189 PWs) bands (ev): -4.7114 -4.7114 -4.6364 -4.6364 -3.9011 -3.9011 -3.8009 -3.8009 -3.7260 -3.7260 0.8277 0.8277 4.5430 4.5430 6.2760 6.2760 7.9657 7.9657 12.6016 12.6016 14.5045 14.5045 17.0523 17.0523 17.5093 17.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1191 PWs) bands (ev): -4.7312 -4.7312 -4.6346 -4.6346 -3.9103 -3.9103 -3.8037 -3.8037 -3.7129 -3.7129 1.0824 1.0824 4.6376 4.6376 6.2754 6.2754 7.3225 7.3225 11.7502 11.7502 15.4875 15.4875 16.3614 16.3614 18.3397 18.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1172 PWs) bands (ev): -4.7409 -4.7409 -4.6338 -4.6338 -3.9086 -3.9086 -3.8110 -3.8110 -3.7045 -3.7045 1.2107 1.2107 4.8458 4.8458 5.4442 5.4442 8.3725 8.3725 10.3993 10.3993 15.6953 15.6953 17.4399 17.4399 18.9278 18.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3481 ev ! total energy = -154.20617891 Ry Harris-Foulkes estimate = -154.20617891 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -34.78192162 Ry hartree contribution = 31.85963271 Ry xc contribution = -50.62900061 Ry ewald contribution = -100.65481504 Ry smearing contrib. (-TS) = -0.00007435 Ry convergence has been achieved in 8 iterations Writing output data file InP.save init_run : 0.56s CPU 0.63s WALL ( 1 calls) electrons : 14.36s CPU 14.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.44s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.61s CPU 12.13s WALL ( 9 calls) sum_band : 2.51s CPU 2.57s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.01s WALL ( 9 calls) newd : 0.22s CPU 0.24s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 1235 calls) cegterg : 11.16s CPU 11.54s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.16s WALL ( 585 calls) addusdens : 0.10s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 6.53s CPU 6.73s WALL ( 2012 calls) s_psi : 0.34s CPU 0.33s WALL ( 2012 calls) g_psi : 0.00s CPU 0.01s WALL ( 1362 calls) cdiaghg : 3.88s CPU 4.01s WALL ( 1882 calls) cegterg:over : 0.22s CPU 0.27s WALL ( 1362 calls) cegterg:upda : 0.19s CPU 0.20s WALL ( 1362 calls) cegterg:last : 0.11s CPU 0.10s WALL ( 586 calls) cdiaghg:chol : 0.21s CPU 0.22s WALL ( 1882 calls) cdiaghg:inve : 0.05s CPU 0.05s WALL ( 1882 calls) cdiaghg:para : 0.23s CPU 0.29s WALL ( 3764 calls) Called by h_psi: h_psi:vloc : 5.81s CPU 5.96s WALL ( 2012 calls) h_psi:vnl : 0.71s CPU 0.76s WALL ( 2012 calls) add_vuspsi : 0.43s CPU 0.45s WALL ( 2012 calls) General routines calbec : 0.37s CPU 0.40s WALL ( 2597 calls) fft : 0.02s CPU 0.02s WALL ( 273 calls) ffts : 0.01s CPU 0.00s WALL ( 72 calls) fftw : 6.52s CPU 6.77s WALL ( 187244 calls) interpolate : 0.01s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 3.40s CPU 3.65s WALL ( 187589 calls) PWSCF : 17.58s CPU 19.63s WALL This run was terminated on: 19:47:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=