Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44:23 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 41 16 5 1035 266 49 Max 42 17 6 1038 283 52 Sum 1483 595 199 37309 9841 1807 bravais-lattice index = 14 lattice parameter (alat) = 7.1622 a.u. unit-cell volume = 259.7951 (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 = 43.0000 Ry charge density cutoff = 416.0000 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)= 7.162236 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 37309 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) 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 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1036) G-vector shells 0.00 Mb ( 285) 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 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 17.99985, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 3.9 total cpu time spent up to now is 6.1 secs total energy = -120.42670731 Ry Harris-Foulkes estimate = -120.47568760 Ry estimated scf accuracy < 0.06471242 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.6 total cpu time spent up to now is 7.9 secs total energy = -120.44800213 Ry Harris-Foulkes estimate = -120.46699494 Ry estimated scf accuracy < 0.03173974 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.4 secs total energy = -120.45525108 Ry Harris-Foulkes estimate = -120.45534769 Ry estimated scf accuracy < 0.00032789 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 4.2 total cpu time spent up to now is 12.0 secs total energy = -120.45561076 Ry Harris-Foulkes estimate = -120.45570815 Ry estimated scf accuracy < 0.00031742 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 13.2 secs total energy = -120.45556520 Ry Harris-Foulkes estimate = -120.45561928 Ry estimated scf accuracy < 0.00012797 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 2.6 total cpu time spent up to now is 14.8 secs total energy = -120.45557621 Ry Harris-Foulkes estimate = -120.45558220 Ry estimated scf accuracy < 0.00001173 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-08, avg # of iterations = 4.0 total cpu time spent up to now is 17.1 secs total energy = -120.45558376 Ry Harris-Foulkes estimate = -120.45558372 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.1 total cpu time spent up to now is 19.4 secs total energy = -120.45558363 Ry Harris-Foulkes estimate = -120.45558392 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.3 secs total energy = -120.45558370 Ry Harris-Foulkes estimate = -120.45558371 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-11, avg # of iterations = 2.7 total cpu time spent up to now is 23.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -2.9808 -2.9808 3.8410 3.8410 3.8410 3.8410 5.5806 5.5806 5.5806 5.5806 5.5817 5.5817 10.1953 10.1953 10.8670 10.8670 10.8670 10.8670 11.7290 11.7290 21.2366 21.2366 21.6011 21.6011 21.6012 21.6017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1531 ( 1254 PWs) bands (ev): -2.7995 -2.7995 3.7936 3.7936 3.8260 3.8260 5.4169 5.4169 5.5657 5.5657 5.5813 5.5813 8.9670 8.9670 10.7378 10.7378 11.1166 11.1166 13.4332 13.4332 19.3914 19.3914 20.5258 20.5258 21.2288 21.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1245 PWs) bands (ev): -2.2987 -2.2987 3.6612 3.6612 3.7348 3.7348 4.9978 4.9978 5.5300 5.5300 5.5799 5.5799 7.3889 7.3889 11.4660 11.4660 11.7319 11.7319 14.9080 14.9080 17.9003 17.9003 18.8281 18.8281 19.5856 19.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1239 PWs) bands (ev): -1.6543 -1.6543 3.4463 3.4463 3.5140 3.5140 4.3992 4.3992 5.4144 5.4144 5.6463 5.6463 6.7436 6.7436 12.2792 12.2792 12.4138 12.4138 14.7914 14.7914 17.1332 17.1332 18.1022 18.1022 18.1725 18.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1224 PWs) bands (ev): -1.3100 -1.3100 3.1536 3.1536 3.4509 3.4509 4.1574 4.1574 5.3734 5.3734 5.6851 5.6851 6.6512 6.6512 12.6879 12.6879 12.7432 12.7432 14.4699 14.4699 16.5498 16.5498 17.4959 17.4959 18.3459 18.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1254 PWs) bands (ev): -2.7995 -2.7995 3.7936 3.7936 3.8260 3.8260 5.4169 5.4169 5.5657 5.5657 5.5813 5.5813 8.9670 8.9670 10.7378 10.7378 11.1166 11.1166 13.4332 13.4332 19.3914 19.3914 20.5258 20.5258 21.2288 21.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -2.7471 -2.7471 3.7592 3.7592 3.8429 3.8429 5.3554 5.3554 5.5584 5.5584 5.6221 5.6221 9.3165 9.3165 10.2383 10.2383 10.7130 10.7130 14.0980 14.0980 19.0823 19.0823 20.0405 20.0405 20.8943 20.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -2.3772 -2.3772 3.6445 3.6445 3.8143 3.8143 5.1101 5.1101 5.5129 5.5129 5.6709 5.6709 8.0327 8.0327 10.5015 10.5015 11.1225 11.1225 15.2928 15.2928 17.4201 17.4201 19.1771 19.1771 20.3250 20.3250 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 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 ( 1247 PWs) bands (ev): -1.8141 -1.8141 3.5048 3.5048 3.6928 3.6928 4.7072 4.7072 5.4403 5.4403 5.7024 5.7024 6.9602 6.9602 11.0735 11.0735 11.6658 11.6658 15.1664 15.1664 16.5748 16.5748 18.9697 18.9697 19.5710 19.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1227 PWs) bands (ev): -1.3716 -1.3716 3.3489 3.3489 3.5504 3.5504 4.3405 4.3405 5.3807 5.3807 5.7152 5.7152 6.6558 6.6558 11.4283 11.4283 11.8902 11.8902 14.9740 14.9740 16.3022 16.3022 18.0685 18.0685 19.8993 19.8993 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 1.0000 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 ( 1234 PWs) bands (ev): -1.4626 -1.4626 3.3391 3.3391 3.5987 3.5987 4.3962 4.3962 5.4141 5.4141 5.7098 5.7098 6.7210 6.7210 10.8341 10.8341 12.5359 12.5359 15.2681 15.2681 16.5506 16.5506 17.5887 17.5887 19.6832 19.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1241 PWs) bands (ev): -1.9905 -1.9905 3.5261 3.5261 3.7309 3.7309 4.7748 4.7748 5.4750 5.4750 5.6987 5.6987 7.2313 7.2313 10.3056 10.3056 12.4824 12.4824 15.8448 15.8448 16.8833 16.8833 18.1364 18.1364 19.1511 19.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4071 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1249 PWs) bands (ev): -2.5194 -2.5194 3.6985 3.6985 3.8103 3.8103 5.1758 5.1758 5.5132 5.5132 5.6448 5.6448 8.2179 8.2179 10.2561 10.2561 11.7593 11.7593 14.8150 14.8150 18.2525 18.2525 19.3123 19.3123 19.8575 19.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1245 PWs) bands (ev): -2.2987 -2.2987 3.6612 3.6612 3.7348 3.7348 4.9978 4.9978 5.5300 5.5300 5.5799 5.5799 7.3889 7.3889 11.4660 11.4660 11.7319 11.7319 14.9080 14.9080 17.9003 17.9003 18.8281 18.8281 19.5856 19.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -2.3772 -2.3772 3.6445 3.6445 3.8143 3.8143 5.1101 5.1101 5.5129 5.5129 5.6709 5.6709 8.0327 8.0327 10.5015 10.5015 11.1225 11.1225 15.2928 15.2928 17.4201 17.4201 19.1771 19.1771 20.3250 20.3250 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 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 ( 1243 PWs) bands (ev): -2.2026 -2.2026 3.6245 3.6245 3.8434 3.8434 5.1355 5.1355 5.5222 5.5222 5.7668 5.7668 8.6890 8.6890 9.6309 9.6309 10.1740 10.1740 14.0426 14.0426 18.6557 18.6557 18.9804 18.9804 20.8146 20.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -1.8527 -1.8527 3.6862 3.6862 3.8253 3.8253 5.0811 5.0811 5.4663 5.4663 5.8742 5.8742 7.6278 7.6278 9.7823 9.7823 10.2753 10.2753 12.8677 12.8677 18.4596 18.4596 19.6539 19.6539 20.9771 20.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1236 PWs) bands (ev): -1.5016 -1.5016 3.6551 3.6551 3.9016 3.9016 4.8789 4.8789 5.4096 5.4096 5.9036 5.9036 6.7579 6.7579 9.6319 9.6319 10.4741 10.4741 13.2499 13.2499 18.0362 18.0362 20.0936 20.0936 20.4426 20.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -1.3794 -1.3794 3.4841 3.4841 3.8819 3.8819 4.6325 4.6325 5.5157 5.5157 5.8429 5.8429 6.8102 6.8102 8.9204 8.9204 11.4460 11.4460 14.1858 14.1858 17.8518 17.8518 19.1601 19.1601 20.2199 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -1.5981 -1.5981 3.4069 3.4069 3.7718 3.7718 4.6199 4.6199 5.5011 5.5011 5.8217 5.8217 7.2107 7.2107 9.0070 9.0070 12.3820 12.3820 15.2852 15.2852 17.3765 17.3765 18.2540 18.2540 19.2023 19.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1241 PWs) bands (ev): -1.9905 -1.9905 3.5261 3.5261 3.7309 3.7309 4.7748 4.7748 5.4750 5.4750 5.6987 5.6987 7.2313 7.2313 10.3056 10.3056 12.4824 12.4824 15.8448 15.8448 16.8833 16.8833 18.1364 18.1364 19.1511 19.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4071 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1239 PWs) bands (ev): -1.6543 -1.6543 3.4463 3.4463 3.5140 3.5140 4.3992 4.3992 5.4144 5.4144 5.6463 5.6463 6.7436 6.7436 12.2792 12.2792 12.4138 12.4138 14.7914 14.7914 17.1332 17.1332 18.1022 18.1022 18.1725 18.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1247 PWs) bands (ev): -1.8141 -1.8141 3.5048 3.5048 3.6928 3.6928 4.7072 4.7072 5.4403 5.4403 5.7024 5.7024 6.9602 6.9602 11.0735 11.0735 11.6658 11.6658 15.1664 15.1664 16.5748 16.5748 18.9697 18.9697 19.5710 19.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -1.8527 -1.8527 3.6862 3.6862 3.8253 3.8253 5.0811 5.0811 5.4663 5.4663 5.8742 5.8742 7.6278 7.6278 9.7823 9.7823 10.2753 10.2753 12.8677 12.8677 18.4596 18.4596 19.6539 19.6539 20.9771 20.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -1.7687 -1.7687 3.8354 3.8354 4.0773 4.0773 5.3508 5.3508 5.5123 5.5123 6.0174 6.0174 8.1919 8.1919 8.9015 8.9015 9.4161 9.4161 10.8742 10.8742 18.4079 18.4079 21.5373 21.5373 22.1913 22.1913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1232 PWs) bands (ev): -1.6118 -1.6118 3.7961 3.7961 4.4196 4.4196 5.3781 5.3781 5.6407 5.6407 6.1955 6.1955 7.2488 7.2488 8.2024 8.2024 9.2830 9.2830 11.3045 11.3045 18.3954 18.3954 21.6271 21.6271 22.4096 22.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6819 3.6819 4.3211 4.3211 5.0072 5.0072 5.7062 5.7062 6.1610 6.1610 7.1219 7.1219 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1234 PWs) bands (ev): -1.3794 -1.3794 3.4841 3.4841 3.8819 3.8819 4.6325 4.6325 5.5157 5.5157 5.8429 5.8429 6.8102 6.8102 8.9204 8.9204 11.4460 11.4460 14.1858 14.1858 17.8518 17.8518 19.1601 19.1601 20.2199 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -1.4626 -1.4626 3.3391 3.3391 3.5987 3.5987 4.3962 4.3962 5.4141 5.4141 5.7098 5.7098 6.7210 6.7210 10.8341 10.8341 12.5359 12.5359 15.2681 15.2681 16.5506 16.5506 17.5887 17.5887 19.6832 19.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1224 PWs) bands (ev): -1.3100 -1.3100 3.1536 3.1536 3.4509 3.4509 4.1574 4.1574 5.3734 5.3734 5.6851 5.6851 6.6512 6.6512 12.6879 12.6879 12.7432 12.7432 14.4699 14.4699 16.5498 16.5498 17.4959 17.4959 18.3459 18.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1227 PWs) bands (ev): -1.3716 -1.3716 3.3489 3.3489 3.5504 3.5504 4.3405 4.3405 5.3807 5.3807 5.7152 5.7152 6.6558 6.6558 11.4283 11.4283 11.8902 11.8902 14.9740 14.9740 16.3022 16.3022 18.0685 18.0685 19.8993 19.8993 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 1.0000 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 ( 1236 PWs) bands (ev): -1.5016 -1.5016 3.6551 3.6551 3.9016 3.9016 4.8789 4.8789 5.4096 5.4096 5.9036 5.9036 6.7579 6.7579 9.6319 9.6319 10.4741 10.4741 13.2499 13.2499 18.0362 18.0362 20.0936 20.0936 20.4426 20.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1232 PWs) bands (ev): -1.6118 -1.6118 3.7961 3.7961 4.4196 4.4196 5.3781 5.3781 5.6407 5.6407 6.1955 6.1955 7.2488 7.2488 8.2024 8.2024 9.2830 9.2830 11.3045 11.3045 18.3954 18.3954 21.6271 21.6271 22.4096 22.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -1.6530 -1.6530 3.8288 3.8288 4.6888 4.6888 5.5154 5.5154 6.1622 6.1622 6.1803 6.1803 6.9127 6.9127 8.5052 8.5052 9.0247 9.0247 9.8032 9.8032 18.2292 18.2292 22.7342 22.7342 23.2430 23.2430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -2.3772 -2.3772 3.6445 3.6445 3.8143 3.8143 5.1101 5.1101 5.5129 5.5129 5.6709 5.6709 8.0327 8.0327 10.5015 10.5015 11.1225 11.1225 15.2928 15.2928 17.4201 17.4201 19.1771 19.1771 20.3250 20.3250 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 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 ( 1249 PWs) bands (ev): -2.5194 -2.5194 3.6985 3.6985 3.8103 3.8103 5.1758 5.1758 5.5132 5.5132 5.6448 5.6448 8.2179 8.2179 10.2561 10.2561 11.7593 11.7593 14.8150 14.8150 18.2525 18.2525 19.3123 19.3123 19.8575 19.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1248 PWs) bands (ev): -2.0023 -2.0023 3.5553 3.5553 3.7979 3.7979 4.9190 4.9190 5.4756 5.4756 5.7780 5.7780 7.6464 7.6464 9.6568 9.6568 11.5895 11.5895 14.8388 14.8388 17.4924 17.4924 18.8233 18.8233 20.0280 20.0280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1239 PWs) bands (ev): -1.5685 -1.5685 3.5026 3.5026 3.7784 3.7784 4.6925 4.6925 5.4514 5.4514 5.8411 5.8411 6.9718 6.9718 9.5909 9.5909 11.3425 11.3425 14.8682 14.8682 16.9306 16.9306 19.1692 19.1692 20.0076 20.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -1.3652 -1.3652 3.4808 3.4808 3.7983 3.7983 4.5787 4.5787 5.4172 5.4172 5.8284 5.8284 6.6673 6.6673 9.9478 9.9478 10.7842 10.7842 15.2415 15.2415 16.4503 16.4503 19.2858 19.2858 20.3224 20.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -1.8141 -1.8141 3.5048 3.5048 3.6928 3.6928 4.7072 4.7072 5.4403 5.4403 5.7024 5.7024 6.9602 6.9602 11.0735 11.0735 11.6658 11.6658 15.1664 15.1664 16.5748 16.5748 18.9697 18.9697 19.5710 19.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1241 PWs) bands (ev): -1.9905 -1.9905 3.5261 3.5261 3.7309 3.7309 4.7748 4.7748 5.4750 5.4750 5.6987 5.6987 7.2313 7.2313 10.3056 10.3056 12.4824 12.4824 15.8448 15.8448 16.8833 16.8833 18.1364 18.1364 19.1511 19.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4070 0.4070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1248 PWs) bands (ev): -2.0023 -2.0023 3.5553 3.5553 3.7979 3.7979 4.9190 4.9190 5.4756 5.4756 5.7780 5.7780 7.6464 7.6464 9.6568 9.6568 11.5895 11.5895 14.8388 14.8388 17.4924 17.4924 18.8233 18.8233 20.0280 20.0280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -1.8527 -1.8527 3.6862 3.6862 3.8253 3.8253 5.0811 5.0811 5.4663 5.4663 5.8742 5.8742 7.6278 7.6278 9.7823 9.7823 10.2753 10.2753 12.8677 12.8677 18.4596 18.4596 19.6539 19.6539 20.9771 20.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1240 PWs) bands (ev): -1.6247 -1.6247 3.7337 3.7337 4.0322 4.0322 5.0918 5.0918 5.4618 5.4618 6.0345 6.0345 7.4006 7.4006 8.8762 8.8762 9.6551 9.6551 12.7908 12.7908 18.6292 18.6292 19.4688 19.4688 21.9655 21.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1231 PWs) bands (ev): -1.4411 -1.4411 3.6463 3.6463 4.2274 4.2274 4.9638 4.9638 5.5397 5.5397 6.2369 6.2369 6.8690 6.8690 8.4186 8.4186 9.2532 9.2532 14.0353 14.0353 18.2787 18.2787 19.6197 19.6197 20.9288 20.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1230 PWs) bands (ev): -1.4115 -1.4115 3.5502 3.5502 4.0565 4.0565 4.7662 4.7662 5.5319 5.5319 6.0407 6.0407 7.1197 7.1197 8.2162 8.2162 10.2112 10.2112 15.0401 15.0401 17.2909 17.2909 19.6518 19.6518 20.3391 20.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1239 PWs) bands (ev): -1.5685 -1.5685 3.5026 3.5026 3.7784 3.7784 4.6925 4.6925 5.4514 5.4514 5.8411 5.8411 6.9718 6.9718 9.5909 9.5909 11.3425 11.3425 14.8682 14.8682 16.9306 16.9306 19.1692 19.1692 20.0076 20.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1227 PWs) bands (ev): -1.3716 -1.3716 3.3489 3.3489 3.5504 3.5504 4.3405 4.3405 5.3807 5.3807 5.7152 5.7152 6.6558 6.6558 11.4283 11.4283 11.8902 11.8902 14.9740 14.9740 16.3022 16.3022 18.0685 18.0685 19.8993 19.8993 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 1.0000 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 ( 1234 PWs) bands (ev): -1.4626 -1.4626 3.3391 3.3391 3.5987 3.5987 4.3962 4.3962 5.4141 5.4141 5.7098 5.7098 6.7210 6.7210 10.8341 10.8341 12.5359 12.5359 15.2681 15.2681 16.5506 16.5506 17.5887 17.5887 19.6832 19.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1239 PWs) bands (ev): -1.5685 -1.5685 3.5026 3.5026 3.7784 3.7784 4.6925 4.6925 5.4514 5.4514 5.8411 5.8411 6.9718 6.9718 9.5909 9.5909 11.3425 11.3425 14.8682 14.8682 16.9306 16.9306 19.1692 19.1692 20.0076 20.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -1.6247 -1.6247 3.7337 3.7337 4.0322 4.0322 5.0918 5.0918 5.4618 5.4618 6.0345 6.0345 7.4006 7.4006 8.8762 8.8762 9.6551 9.6551 12.7908 12.7908 18.6292 18.6292 19.4688 19.4688 21.9655 21.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1232 PWs) bands (ev): -1.6118 -1.6118 3.7961 3.7961 4.4196 4.4196 5.3781 5.3781 5.6407 5.6407 6.1955 6.1955 7.2488 7.2488 8.2024 8.2024 9.2830 9.2830 11.3045 11.3045 18.3954 18.3954 21.6271 21.6271 22.4096 22.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1230 PWs) bands (ev): -1.5407 -1.5407 3.7621 3.7621 4.5175 4.5175 5.2500 5.2500 5.7525 5.7525 6.7026 6.7026 6.9640 6.9640 7.7554 7.7554 8.5194 8.5194 12.3256 12.3256 18.5636 18.5636 21.0485 21.0485 21.7677 21.7677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.1531 ( 1231 PWs) bands (ev): -1.4411 -1.4411 3.6463 3.6463 4.2274 4.2274 4.9638 4.9638 5.5397 5.5397 6.2369 6.2369 6.8690 6.8690 8.4186 8.4186 9.2532 9.2532 14.0353 14.0353 18.2787 18.2787 19.6197 19.6197 20.9288 20.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -1.3652 -1.3652 3.4808 3.4808 3.7983 3.7983 4.5787 4.5787 5.4172 5.4172 5.8284 5.8284 6.6673 6.6673 9.9478 9.9478 10.7842 10.7842 15.2415 15.2415 16.4503 16.4503 19.2858 19.2858 20.3224 20.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1236 PWs) bands (ev): -1.5016 -1.5016 3.6551 3.6551 3.9016 3.9016 4.8789 4.8789 5.4096 5.4096 5.9036 5.9036 6.7579 6.7579 9.6319 9.6319 10.4741 10.4741 13.2499 13.2499 18.0362 18.0362 20.0936 20.0936 20.4426 20.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1239 PWs) bands (ev): -1.5685 -1.5685 3.5026 3.5026 3.7784 3.7784 4.6925 4.6925 5.4514 5.4514 5.8411 5.8411 6.9718 6.9718 9.5909 9.5909 11.3425 11.3425 14.8682 14.8682 16.9306 16.9306 19.1692 19.1692 20.0076 20.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -1.5981 -1.5981 3.4069 3.4069 3.7718 3.7718 4.6199 4.6199 5.5011 5.5011 5.8217 5.8217 7.2107 7.2107 9.0070 9.0070 12.3820 12.3820 15.2852 15.2852 17.3765 17.3765 18.2540 18.2540 19.2023 19.2023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1231 PWs) bands (ev): -1.4411 -1.4411 3.6463 3.6463 4.2274 4.2274 4.9638 4.9638 5.5397 5.5397 6.2369 6.2369 6.8690 6.8690 8.4186 8.4186 9.2532 9.2532 14.0353 14.0353 18.2787 18.2787 19.6197 19.6197 20.9288 20.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -1.4178 -1.4178 3.6331 3.6331 4.3661 4.3661 4.9729 4.9729 5.6063 5.6063 6.6938 6.6938 7.4668 7.4668 7.8124 7.8124 7.8663 7.8663 15.0332 15.0332 18.0560 18.0560 19.7544 19.7544 19.8782 19.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -1.3794 -1.3794 3.4841 3.4841 3.8819 3.8819 4.6325 4.6325 5.5157 5.5157 5.8429 5.8429 6.8102 6.8102 8.9204 8.9204 11.4461 11.4461 14.1858 14.1858 17.8518 17.8518 19.1601 19.1601 20.2199 20.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1218 PWs) bands (ev): -1.3652 -1.3652 3.4808 3.4808 3.7983 3.7983 4.5787 4.5787 5.4172 5.4172 5.8284 5.8284 6.6673 6.6673 9.9478 9.9478 10.7842 10.7842 15.2415 15.2415 16.4503 16.4503 19.2858 19.2858 20.3224 20.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1230 PWs) bands (ev): -1.4115 -1.4115 3.5502 3.5502 4.0565 4.0565 4.7662 4.7662 5.5319 5.5319 6.0407 6.0407 7.1197 7.1197 8.2162 8.2162 10.2112 10.2112 15.0401 15.0401 17.2909 17.2909 19.6518 19.6518 20.3391 20.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1231 PWs) bands (ev): -1.4411 -1.4411 3.6463 3.6463 4.2274 4.2274 4.9638 4.9638 5.5397 5.5397 6.2369 6.2369 6.8690 6.8690 8.4186 8.4186 9.2532 9.2532 14.0353 14.0353 18.2787 18.2787 19.6197 19.6197 20.9288 20.9288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -1.4527 -1.4527 3.6819 3.6819 4.3211 4.3211 5.0072 5.0072 5.7062 5.7062 6.1610 6.1610 7.1219 7.1219 7.4223 7.4223 10.1675 10.1675 12.7790 12.7790 18.5826 18.5826 20.9386 20.9386 21.2472 21.2472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4772 ev ! total energy = -120.45558370 Ry Harris-Foulkes estimate = -120.45558370 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1.60537679 Ry hartree contribution = 16.77714759 Ry xc contribution = -38.65785118 Ry ewald contribution = -96.96943138 Ry smearing contrib. (-TS) = -0.00007194 Ry convergence has been achieved in 10 iterations Writing output data file HgSe.save init_run : 0.54s CPU 0.61s WALL ( 1 calls) electrons : 20.21s CPU 20.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.43s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.26s CPU 17.94s WALL ( 11 calls) sum_band : 2.67s CPU 2.71s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.25s CPU 0.25s WALL ( 11 calls) mix_rho : 0.00s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1495 calls) cegterg : 16.84s CPU 17.34s WALL ( 715 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.76s WALL ( 715 calls) addusdens : 0.16s CPU 0.16s WALL ( 11 calls) Called by *egterg: h_psi : 9.00s CPU 9.28s WALL ( 3027 calls) s_psi : 0.29s CPU 0.30s WALL ( 3027 calls) g_psi : 0.00s CPU 0.02s WALL ( 2247 calls) cdiaghg : 6.78s CPU 6.86s WALL ( 2897 calls) cegterg:over : 0.45s CPU 0.44s WALL ( 2247 calls) cegterg:upda : 0.23s CPU 0.31s WALL ( 2247 calls) cegterg:last : 0.11s CPU 0.15s WALL ( 769 calls) cdiaghg:chol : 0.38s CPU 0.36s WALL ( 2897 calls) cdiaghg:inve : 0.07s CPU 0.09s WALL ( 2897 calls) cdiaghg:para : 0.45s CPU 0.49s WALL ( 5794 calls) Called by h_psi: h_psi:vloc : 8.26s CPU 8.54s WALL ( 3027 calls) h_psi:vnl : 0.72s CPU 0.72s WALL ( 3027 calls) add_vuspsi : 0.41s CPU 0.39s WALL ( 3027 calls) General routines calbec : 0.40s CPU 0.42s WALL ( 3742 calls) fft : 0.07s CPU 0.07s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 8.94s CPU 9.17s WALL ( 254060 calls) interpolate : 0.03s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatter : 4.78s CPU 4.96s WALL ( 254483 calls) PWSCF : 22.89s CPU 25.10s WALL This run was terminated on: 19:44:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=