Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:21 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 43 21 6 1134 372 63 Max 44 22 7 1137 391 65 Sum 1561 757 235 40857 13731 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.4028 a.u. unit-cell volume = 286.8572 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 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)= 7.402759 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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) F 7.00 18.99840 F( 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: 40857 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 13731 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 112, 34) NL pseudopotentials 0.05 Mb ( 56, 62) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1135) G-vector shells 0.00 Mb ( 345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 112, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 25.99992, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 23.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 5.1 secs total energy = -196.81992439 Ry Harris-Foulkes estimate = -197.17648127 Ry estimated scf accuracy < 0.45705472 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.6 total cpu time spent up to now is 8.1 secs total energy = -196.90584535 Ry Harris-Foulkes estimate = -197.26261888 Ry estimated scf accuracy < 0.79266068 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.4 secs total energy = -197.06572713 Ry Harris-Foulkes estimate = -197.06729626 Ry estimated scf accuracy < 0.00401885 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 4.1 total cpu time spent up to now is 14.2 secs total energy = -197.06891685 Ry Harris-Foulkes estimate = -197.06937014 Ry estimated scf accuracy < 0.00096726 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 1.1 total cpu time spent up to now is 16.0 secs total energy = -197.06889147 Ry Harris-Foulkes estimate = -197.06896818 Ry estimated scf accuracy < 0.00017682 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-07, avg # of iterations = 3.0 total cpu time spent up to now is 18.7 secs total energy = -197.06895925 Ry Harris-Foulkes estimate = -197.06896351 Ry estimated scf accuracy < 0.00000847 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 2.1 total cpu time spent up to now is 20.8 secs total energy = -197.06896076 Ry Harris-Foulkes estimate = -197.06896085 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 2.1 total cpu time spent up to now is 23.1 secs total energy = -197.06896084 Ry Harris-Foulkes estimate = -197.06896084 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 4.1 total cpu time spent up to now is 26.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -15.9107 -15.9107 -14.9927 -14.9927 -0.3403 -0.3403 -0.3403 -0.3403 0.3689 0.3689 1.9935 1.9935 1.9935 1.9935 3.6273 3.6273 3.7565 3.7565 3.7565 3.7565 5.1457 5.1457 5.1457 5.1457 5.6188 5.6188 6.1152 6.1152 15.5827 15.5827 17.5845 17.5845 17.5845 17.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1732 PWs) bands (ev): -15.8675 -15.8675 -15.0288 -15.0288 -0.2967 -0.2967 -0.2003 -0.2003 0.4831 0.4831 1.9341 1.9341 1.9857 1.9857 3.1757 3.1757 3.6289 3.6289 3.7391 3.7391 5.0050 5.0050 5.0832 5.0832 5.5268 5.5268 6.7997 6.7997 15.3963 15.3963 17.0372 17.0372 17.7977 17.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1724 PWs) bands (ev): -15.7509 -15.7509 -15.1261 -15.1261 -0.1989 -0.1989 0.1592 0.1592 0.7793 0.7793 1.8652 1.8652 2.0284 2.0284 2.3892 2.3892 3.4068 3.4068 3.6056 3.6056 4.4631 4.4631 4.9717 4.9717 5.4332 5.4332 8.0862 8.0862 14.5818 14.5818 17.0486 17.0486 18.3431 18.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.5944 -15.5944 -15.2609 -15.2609 -0.1172 -0.1172 0.5625 0.5625 1.0457 1.0457 1.8308 1.8308 2.1023 2.1023 2.2179 2.2179 3.0446 3.0446 3.2822 3.2822 3.6600 3.6600 4.9209 4.9209 5.4338 5.4338 9.2829 9.2829 13.7399 13.7399 17.4448 17.4448 18.9416 18.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1718 PWs) bands (ev): -15.4598 -15.4598 -15.3858 -15.3858 -0.0895 -0.0895 0.7409 0.7409 1.1230 1.1230 1.6623 1.6623 2.4188 2.4188 2.5680 2.5680 2.8931 2.8931 2.9455 2.9455 3.0168 3.0168 4.9151 4.9151 5.4469 5.4469 9.8255 9.8255 13.3604 13.3604 17.6366 17.6366 19.2086 19.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0510 ( 1732 PWs) bands (ev): -15.8675 -15.8675 -15.0288 -15.0288 -0.2967 -0.2967 -0.2003 -0.2003 0.4831 0.4831 1.9341 1.9341 1.9857 1.9857 3.1757 3.1757 3.6289 3.6289 3.7391 3.7391 5.0050 5.0050 5.0832 5.0832 5.5268 5.5268 6.7997 6.7997 15.3963 15.3963 17.0372 17.0372 17.7977 17.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1720 PWs) bands (ev): -15.8539 -15.8539 -15.0394 -15.0394 -0.2608 -0.2608 -0.1772 -0.1772 0.5280 0.5280 1.8029 1.8029 2.0399 2.0399 3.1226 3.1226 3.6041 3.6041 3.6833 3.6833 5.0348 5.0348 5.0577 5.0577 5.4966 5.4966 6.9478 6.9478 15.3277 15.3277 16.9905 16.9905 17.7789 17.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1718 PWs) bands (ev): -15.7649 -15.7649 -15.1119 -15.1119 -0.1691 -0.1691 0.0915 0.0915 0.7809 0.7809 1.5760 1.5760 2.0895 2.0895 2.5985 2.5985 3.4192 3.4192 3.5961 3.5961 4.7603 4.7603 4.9508 4.9508 5.3611 5.3611 7.9326 7.9326 14.7509 14.7509 16.9600 16.9600 18.1141 18.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1713 PWs) bands (ev): -15.6275 -15.6275 -15.2266 -15.2266 -0.0790 -0.0790 0.4795 0.4795 1.0147 1.0147 1.5147 1.5147 2.1075 2.1075 2.3119 2.3119 3.0824 3.0824 3.3679 3.3679 4.1336 4.1336 4.8746 4.8746 5.3231 5.3231 9.1020 9.1020 14.0577 14.0577 17.1867 17.1867 18.5468 18.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1715 PWs) bands (ev): -15.4792 -15.4792 -15.3600 -15.3600 -0.0351 -0.0351 0.7732 0.7732 1.0344 1.0344 1.4625 1.4625 2.2640 2.2640 2.5548 2.5548 2.9028 2.9028 2.9801 2.9801 3.4989 3.4989 4.8490 4.8490 5.3376 5.3376 9.8689 9.8689 13.6273 13.6273 17.3037 17.3037 18.8236 18.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1715 PWs) bands (ev): -15.5248 -15.5248 -15.3181 -15.3181 -0.0472 -0.0472 0.6995 0.6995 1.0650 1.0650 1.5262 1.5262 2.0905 2.0905 2.4693 2.4693 2.9441 2.9441 3.1595 3.1595 3.6383 3.6383 4.8411 4.8411 5.3329 5.3329 9.6955 9.6955 13.7555 13.7555 17.1979 17.1979 18.8053 18.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1714 PWs) bands (ev): -15.6750 -15.6750 -15.1876 -15.1876 -0.1172 -0.1172 0.3522 0.3522 0.9622 0.9622 1.7839 1.7839 1.8716 1.8716 2.2612 2.2612 3.2565 3.2565 3.5030 3.5030 4.3300 4.3300 4.8519 4.8519 5.3275 5.3275 8.7391 8.7391 14.3229 14.3229 16.9982 16.9982 18.4606 18.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1727 PWs) bands (ev): -15.8009 -15.8009 -15.0836 -15.0836 -0.2226 -0.2226 -0.0030 -0.0030 0.6672 0.6672 1.8171 1.8171 1.9951 1.9951 2.6790 2.6790 3.5192 3.5192 3.6864 3.6864 4.8569 4.8569 4.9402 4.9402 5.4073 5.4073 7.5854 7.5854 14.9936 14.9936 16.8933 16.8933 18.0280 18.0280 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 1.0000 1.0000 1.0000 1.0000 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 ( 1724 PWs) bands (ev): -15.7509 -15.7509 -15.1261 -15.1261 -0.1989 -0.1989 0.1592 0.1592 0.7793 0.7793 1.8652 1.8652 2.0284 2.0284 2.3892 2.3892 3.4068 3.4068 3.6056 3.6056 4.4631 4.4631 4.9717 4.9717 5.4332 5.4332 8.0862 8.0862 14.5818 14.5818 17.0486 17.0486 18.3431 18.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1718 PWs) bands (ev): -15.7649 -15.7649 -15.1119 -15.1119 -0.1691 -0.1691 0.0915 0.0915 0.7809 0.7809 1.5760 1.5760 2.0895 2.0895 2.5985 2.5985 3.4192 3.4192 3.5961 3.5961 4.7603 4.7603 4.9508 4.9508 5.3611 5.3611 7.9326 7.9326 14.7509 14.7509 16.9600 16.9600 18.1141 18.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1716 PWs) bands (ev): -15.7131 -15.7131 -15.1493 -15.1493 -0.0551 -0.0551 0.2040 0.2040 1.0004 1.0004 1.1267 1.1267 2.1988 2.1988 2.6084 2.6084 3.2792 3.2792 3.3480 3.3480 4.8486 4.8486 4.9036 4.9036 5.2626 5.2626 8.3978 8.3978 14.4390 14.4390 17.0811 17.0811 18.2019 18.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1707 PWs) bands (ev): -15.6148 -15.6148 -15.2259 -15.2259 0.0204 0.0204 0.4764 0.4764 0.8644 0.8644 1.3229 1.3229 2.2754 2.2754 2.4150 2.4150 2.9281 2.9281 3.2252 3.2252 4.5816 4.5816 4.8219 4.8219 5.1692 5.1692 9.2789 9.2789 14.0897 14.0897 17.1294 17.1294 18.3278 18.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -15.4993 -15.4993 -15.3245 -15.3245 0.0585 0.0585 0.6670 0.6670 0.9233 0.9233 1.3593 1.3593 2.1940 2.1940 2.4571 2.4571 2.8626 2.8626 3.1471 3.1471 4.0610 4.0610 4.7061 4.7061 5.1570 5.1570 10.0334 10.0334 14.0698 14.0698 16.6398 16.6398 18.3810 18.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1720 PWs) bands (ev): -15.4423 -15.4423 -15.3812 -15.3812 0.0786 0.0786 0.7722 0.7722 0.9485 0.9485 1.2975 1.2975 1.9801 1.9801 2.5992 2.5992 3.0037 3.0037 3.2232 3.2232 3.7675 3.7675 4.6452 4.6452 5.1637 5.1637 10.1376 10.1376 14.2971 14.2971 16.1797 16.1797 18.5489 18.5489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1718 PWs) bands (ev): -15.5616 -15.5616 -15.2786 -15.2786 0.0052 0.0052 0.6055 0.6055 1.0790 1.0790 1.4332 1.4332 1.8240 1.8240 2.4360 2.4360 3.0696 3.0696 3.3142 3.3142 4.1911 4.1911 4.6436 4.6436 5.1986 5.1986 9.5697 9.5697 14.3087 14.3087 16.4839 16.4839 18.5829 18.5829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1714 PWs) bands (ev): -15.6750 -15.6750 -15.1876 -15.1876 -0.1172 -0.1172 0.3522 0.3522 0.9622 0.9622 1.7839 1.7839 1.8716 1.8716 2.2612 2.2612 3.2565 3.2565 3.5030 3.5030 4.3300 4.3300 4.8519 4.8519 5.3275 5.3275 8.7391 8.7391 14.3229 14.3229 16.9982 16.9982 18.4606 18.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.5944 -15.5944 -15.2609 -15.2609 -0.1172 -0.1172 0.5625 0.5625 1.0457 1.0457 1.8308 1.8308 2.1023 2.1023 2.2179 2.2179 3.0446 3.0446 3.2822 3.2822 3.6600 3.6600 4.9209 4.9209 5.4338 5.4338 9.2829 9.2829 13.7399 13.7399 17.4448 17.4448 18.9416 18.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1713 PWs) bands (ev): -15.6275 -15.6275 -15.2266 -15.2266 -0.0790 -0.0790 0.4795 0.4795 1.0147 1.0147 1.5147 1.5147 2.1075 2.1075 2.3119 2.3119 3.0824 3.0824 3.3679 3.3679 4.1336 4.1336 4.8746 4.8746 5.3231 5.3231 9.1020 9.1020 14.0577 14.0577 17.1867 17.1867 18.5468 18.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1707 PWs) bands (ev): -15.6148 -15.6148 -15.2259 -15.2259 0.0204 0.0204 0.4764 0.4764 0.8644 0.8644 1.3229 1.3229 2.2754 2.2754 2.4150 2.4150 2.9281 2.9281 3.2252 3.2252 4.5816 4.5816 4.8219 4.8219 5.1692 5.1692 9.2789 9.2789 14.0897 14.0897 17.1294 17.1294 18.3278 18.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1712 PWs) bands (ev): -15.5667 -15.5667 -15.2556 -15.2556 -0.0431 -0.0431 0.6382 0.6382 0.7485 0.7485 1.5730 1.5730 2.2363 2.2363 2.5539 2.5539 2.7323 2.7323 2.8931 2.8931 4.4619 4.4619 4.9138 4.9138 5.1728 5.1728 9.7866 9.7866 13.8119 13.8119 17.3713 17.3713 18.2063 18.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1713 PWs) bands (ev): -15.5047 -15.5047 -15.3042 -15.3042 -0.0999 -0.0999 0.7256 0.7256 0.9197 0.9197 1.6363 1.6363 2.0836 2.0836 2.3342 2.3342 2.8206 2.8206 3.0197 3.0197 4.2010 4.2010 4.8236 4.8236 5.1210 5.1210 10.3008 10.3008 13.9192 13.9192 16.6716 16.6716 17.9842 17.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1710 PWs) bands (ev): -15.4439 -15.4439 -15.3652 -15.3652 0.0353 0.0353 0.6880 0.6880 0.9531 0.9531 1.4890 1.4890 1.8816 1.8816 2.4906 2.4906 2.8663 2.8663 3.4740 3.4740 3.8293 3.8293 4.6075 4.6075 5.1026 5.1026 10.4109 10.4109 14.5829 14.5829 15.6717 15.6717 18.2603 18.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1720 PWs) bands (ev): -15.4423 -15.4423 -15.3812 -15.3812 0.0786 0.0786 0.7722 0.7722 0.9485 0.9485 1.2975 1.2975 1.9801 1.9801 2.5992 2.5992 3.0037 3.0037 3.2232 3.2232 3.7675 3.7675 4.6452 4.6452 5.1637 5.1637 10.1376 10.1376 14.2971 14.2971 16.1797 16.1797 18.5489 18.5489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1715 PWs) bands (ev): -15.5248 -15.5248 -15.3181 -15.3181 -0.0472 -0.0472 0.6995 0.6995 1.0650 1.0650 1.5262 1.5262 2.0905 2.0905 2.4693 2.4693 2.9441 2.9441 3.1595 3.1595 3.6383 3.6383 4.8411 4.8411 5.3329 5.3329 9.6955 9.6955 13.7555 13.7555 17.1979 17.1979 18.8053 18.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1718 PWs) bands (ev): -15.4598 -15.4598 -15.3858 -15.3858 -0.0895 -0.0895 0.7409 0.7409 1.1230 1.1230 1.6623 1.6623 2.4188 2.4188 2.5680 2.5680 2.8931 2.8931 2.9455 2.9455 3.0168 3.0168 4.9151 4.9151 5.4469 5.4469 9.8255 9.8255 13.3604 13.3604 17.6366 17.6366 19.2086 19.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 1715 PWs) bands (ev): -15.4792 -15.4792 -15.3600 -15.3600 -0.0351 -0.0351 0.7732 0.7732 1.0344 1.0344 1.4625 1.4625 2.2640 2.2640 2.5548 2.5548 2.9028 2.9028 2.9801 2.9801 3.4989 3.4989 4.8490 4.8490 5.3376 5.3376 9.8689 9.8689 13.6273 13.6273 17.3037 17.3037 18.8236 18.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -15.4993 -15.4993 -15.3245 -15.3245 0.0585 0.0585 0.6670 0.6670 0.9233 0.9233 1.3593 1.3593 2.1940 2.1940 2.4571 2.4571 2.8626 2.8626 3.1471 3.1471 4.0610 4.0610 4.7061 4.7061 5.1570 5.1570 10.0334 10.0334 14.0698 14.0698 16.6398 16.6398 18.3810 18.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1713 PWs) bands (ev): -15.5047 -15.5047 -15.3042 -15.3042 -0.0999 -0.0999 0.7256 0.7256 0.9197 0.9197 1.6363 1.6363 2.0836 2.0836 2.3342 2.3342 2.8206 2.8206 3.0197 3.0197 4.2010 4.2010 4.8236 4.8236 5.1210 5.1210 10.3008 10.3008 13.9192 13.9192 16.6716 16.6716 17.9842 17.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1724 PWs) bands (ev): -15.5042 -15.5042 -15.2987 -15.2987 -0.2292 -0.2292 0.8746 0.8746 0.9298 0.9298 1.9138 1.9138 2.0157 2.0157 2.1374 2.1374 2.7793 2.7793 2.9197 2.9197 4.1270 4.1270 4.9412 4.9412 5.1787 5.1787 10.4570 10.4570 13.6640 13.6640 16.9314 16.9314 17.6974 17.6974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.1531 ( 1718 PWs) bands (ev): -15.7649 -15.7649 -15.1119 -15.1119 -0.1691 -0.1691 0.0915 0.0915 0.7809 0.7809 1.5760 1.5760 2.0895 2.0895 2.5985 2.5985 3.4192 3.4192 3.5961 3.5961 4.7603 4.7603 4.9508 4.9508 5.3611 5.3611 7.9326 7.9326 14.7509 14.7509 16.9600 16.9600 18.1141 18.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1727 PWs) bands (ev): -15.8009 -15.8009 -15.0836 -15.0836 -0.2226 -0.2226 -0.0030 -0.0030 0.6672 0.6672 1.8171 1.8171 1.9951 1.9951 2.6790 2.6790 3.5192 3.5192 3.6864 3.6864 4.8569 4.8569 4.9402 4.9402 5.4073 5.4073 7.5854 7.5854 14.9936 14.9936 16.8933 16.8933 18.0280 18.0280 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 1.0000 1.0000 1.0000 1.0000 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 ( 1705 PWs) bands (ev): -15.6694 -15.6694 -15.1877 -15.1877 -0.0604 -0.0604 0.3455 0.3455 1.0094 1.0094 1.3326 1.3326 2.1417 2.1417 2.3367 2.3367 3.1857 3.1857 3.4522 3.4522 4.6375 4.6375 4.7579 4.7579 5.2380 5.2380 8.7953 8.7953 14.3636 14.3636 16.9609 16.9609 18.2944 18.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -15.5438 -15.5438 -15.2917 -15.2917 0.0297 0.0297 0.6448 0.6448 0.9943 0.9943 1.3287 1.3287 2.0517 2.0517 2.4963 2.4963 2.9223 2.9223 3.2536 3.2536 4.1203 4.1203 4.7024 4.7024 5.1997 5.1997 9.7053 9.7053 14.1238 14.1238 16.7865 16.7865 18.3216 18.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1704 PWs) bands (ev): -15.4319 -15.4319 -15.3941 -15.3941 0.0655 0.0655 0.7925 0.7925 0.9678 0.9678 1.2440 1.2440 2.1326 2.1326 2.5881 2.5881 2.9751 2.9751 3.1489 3.1489 3.6801 3.6801 4.6958 4.6958 5.2045 5.2045 10.1129 10.1129 14.0394 14.0394 16.6757 16.6757 18.2410 18.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1713 PWs) bands (ev): -15.6275 -15.6275 -15.2266 -15.2266 -0.0790 -0.0790 0.4795 0.4795 1.0147 1.0147 1.5147 1.5147 2.1075 2.1075 2.3119 2.3119 3.0824 3.0824 3.3679 3.3679 4.1336 4.1336 4.8746 4.8746 5.3231 5.3231 9.1020 9.1020 14.0577 14.0577 17.1867 17.1867 18.5468 18.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1714 PWs) bands (ev): -15.6750 -15.6750 -15.1876 -15.1876 -0.1172 -0.1172 0.3522 0.3522 0.9622 0.9622 1.7839 1.7839 1.8716 1.8716 2.2612 2.2612 3.2565 3.2565 3.5030 3.5030 4.3300 4.3300 4.8519 4.8519 5.3275 5.3275 8.7391 8.7391 14.3229 14.3229 16.9982 16.9982 18.4606 18.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1705 PWs) bands (ev): -15.6694 -15.6694 -15.1877 -15.1877 -0.0604 -0.0604 0.3455 0.3455 1.0094 1.0094 1.3326 1.3326 2.1417 2.1417 2.3367 2.3367 3.1857 3.1857 3.4522 3.4522 4.6375 4.6375 4.7579 4.7579 5.2380 5.2380 8.7953 8.7953 14.3636 14.3636 16.9609 16.9609 18.2944 18.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1707 PWs) bands (ev): -15.6148 -15.6148 -15.2259 -15.2259 0.0204 0.0204 0.4764 0.4764 0.8644 0.8644 1.3229 1.3229 2.2754 2.2754 2.4150 2.4150 2.9281 2.9281 3.2252 3.2252 4.5816 4.5816 4.8219 4.8219 5.1692 5.1692 9.2789 9.2789 14.0897 14.0897 17.1294 17.1294 18.3278 18.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.5330 -15.5330 -15.2886 -15.2886 0.0465 0.0465 0.5916 0.5916 0.8792 0.8792 1.4232 1.4232 2.1404 2.1404 2.5282 2.5282 2.7729 2.7729 3.1338 3.1338 4.4126 4.4126 4.6381 4.6381 5.1299 5.1299 9.9492 9.9492 14.0817 14.0817 16.9015 16.9015 17.7731 17.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.4477 -15.4477 -15.3637 -15.3637 0.1247 0.1247 0.5934 0.5934 0.9883 0.9883 1.3103 1.3103 1.9994 1.9994 2.4876 2.4876 3.0002 3.0002 3.3573 3.3573 3.9790 3.9790 4.4514 4.4514 5.1326 5.1326 10.3519 10.3519 14.5410 14.5410 16.1081 16.1081 17.4125 17.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1714 PWs) bands (ev): -15.4504 -15.4504 -15.3669 -15.3669 0.1524 0.1524 0.6331 0.6331 0.9887 0.9887 1.2282 1.2282 1.9695 1.9695 2.5564 2.5564 3.0772 3.0772 3.2959 3.2959 3.9474 3.9474 4.4597 4.4597 5.1391 5.1391 10.2276 10.2276 14.6171 14.6171 15.9748 15.9748 17.7368 17.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -15.5438 -15.5438 -15.2917 -15.2917 0.0297 0.0297 0.6448 0.6448 0.9943 0.9943 1.3287 1.3287 2.0517 2.0517 2.4963 2.4963 2.9223 2.9223 3.2536 3.2536 4.1203 4.1203 4.7024 4.7024 5.1997 5.1997 9.7053 9.7053 14.1238 14.1238 16.7865 16.7865 18.3216 18.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1715 PWs) bands (ev): -15.4792 -15.4792 -15.3600 -15.3600 -0.0351 -0.0351 0.7732 0.7732 1.0344 1.0344 1.4625 1.4625 2.2640 2.2640 2.5548 2.5548 2.9028 2.9028 2.9801 2.9801 3.4989 3.4989 4.8490 4.8490 5.3376 5.3376 9.8689 9.8689 13.6273 13.6273 17.3037 17.3037 18.8236 18.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1715 PWs) bands (ev): -15.5248 -15.5248 -15.3181 -15.3181 -0.0472 -0.0472 0.6995 0.6995 1.0650 1.0650 1.5262 1.5262 2.0905 2.0905 2.4693 2.4693 2.9441 2.9441 3.1595 3.1595 3.6383 3.6383 4.8411 4.8411 5.3329 5.3329 9.6955 9.6955 13.7555 13.7555 17.1979 17.1979 18.8053 18.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -15.5438 -15.5438 -15.2917 -15.2917 0.0297 0.0297 0.6448 0.6448 0.9943 0.9943 1.3287 1.3287 2.0517 2.0517 2.4963 2.4963 2.9223 2.9223 3.2536 3.2536 4.1203 4.1203 4.7024 4.7024 5.1997 5.1997 9.7053 9.7053 14.1238 14.1238 16.7865 16.7865 18.3216 18.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.5330 -15.5330 -15.2886 -15.2886 0.0465 0.0465 0.5916 0.5916 0.8792 0.8792 1.4232 1.4232 2.1404 2.1404 2.5282 2.5282 2.7729 2.7729 3.1338 3.1338 4.4126 4.4126 4.6381 4.6381 5.1299 5.1299 9.9492 9.9492 14.0817 14.0817 16.9015 16.9015 17.7731 17.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1713 PWs) bands (ev): -15.5047 -15.5047 -15.3042 -15.3042 -0.0999 -0.0999 0.7256 0.7256 0.9197 0.9197 1.6363 1.6363 2.0836 2.0836 2.3342 2.3342 2.8206 2.8206 3.0197 3.0197 4.2010 4.2010 4.8236 4.8236 5.1210 5.1210 10.3008 10.3008 13.9192 13.9192 16.6716 16.6716 17.9842 17.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1702 PWs) bands (ev): -15.4750 -15.4750 -15.3295 -15.3295 -0.0674 -0.0674 0.7405 0.7405 0.9440 0.9440 1.5952 1.5952 1.9181 1.9181 2.3619 2.3619 2.9210 2.9210 3.1991 3.1991 4.0859 4.0859 4.6413 4.6413 5.1257 5.1257 10.4681 10.4681 14.1988 14.1988 16.3828 16.3828 17.3554 17.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.4477 -15.4477 -15.3637 -15.3637 0.1247 0.1247 0.5934 0.5934 0.9883 0.9883 1.3103 1.3103 1.9994 1.9994 2.4876 2.4876 3.0002 3.0002 3.3573 3.3573 3.9790 3.9790 4.4514 4.4514 5.1326 5.1326 10.3519 10.3519 14.5410 14.5410 16.1081 16.1081 17.4125 17.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1704 PWs) bands (ev): -15.4319 -15.4319 -15.3941 -15.3941 0.0655 0.0655 0.7925 0.7925 0.9678 0.9678 1.2440 1.2440 2.1326 2.1326 2.5881 2.5881 2.9751 2.9751 3.1489 3.1489 3.6801 3.6801 4.6958 4.6958 5.2045 5.2045 10.1129 10.1129 14.0394 14.0394 16.6757 16.6757 18.2410 18.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -15.4993 -15.4993 -15.3245 -15.3245 0.0585 0.0585 0.6670 0.6670 0.9233 0.9233 1.3593 1.3593 2.1940 2.1940 2.4571 2.4571 2.8626 2.8626 3.1471 3.1471 4.0610 4.0610 4.7061 4.7061 5.1570 5.1570 10.0334 10.0334 14.0698 14.0698 16.6398 16.6398 18.3810 18.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -15.5438 -15.5438 -15.2917 -15.2917 0.0297 0.0297 0.6448 0.6448 0.9943 0.9943 1.3287 1.3287 2.0517 2.0517 2.4963 2.4963 2.9223 2.9223 3.2536 3.2536 4.1203 4.1203 4.7024 4.7024 5.1997 5.1997 9.7053 9.7053 14.1238 14.1238 16.7865 16.7865 18.3216 18.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1718 PWs) bands (ev): -15.5616 -15.5616 -15.2786 -15.2786 0.0052 0.0052 0.6055 0.6055 1.0790 1.0790 1.4332 1.4332 1.8240 1.8240 2.4360 2.4360 3.0696 3.0696 3.3142 3.3142 4.1911 4.1911 4.6436 4.6436 5.1986 5.1986 9.5697 9.5697 14.3087 14.3087 16.4839 16.4839 18.5829 18.5829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.4477 -15.4477 -15.3637 -15.3637 0.1247 0.1247 0.5934 0.5934 0.9883 0.9883 1.3103 1.3103 1.9994 1.9994 2.4876 2.4876 3.0002 3.0002 3.3573 3.3573 3.9790 3.9790 4.4514 4.4514 5.1326 5.1326 10.3519 10.3519 14.5410 14.5410 16.1081 16.1081 17.4125 17.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1708 PWs) bands (ev): -15.4076 -15.4076 -15.3986 -15.3986 0.2824 0.2824 0.4166 0.4166 0.9749 0.9749 1.3240 1.3240 1.8984 1.8984 2.4914 2.4914 3.0826 3.0826 3.7606 3.7606 3.9264 3.9264 4.0481 4.0481 5.1442 5.1442 10.4793 10.4793 15.0635 15.0635 16.2022 16.2022 16.2498 16.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1720 PWs) bands (ev): -15.4423 -15.4423 -15.3812 -15.3812 0.0786 0.0786 0.7722 0.7722 0.9485 0.9485 1.2975 1.2975 1.9801 1.9801 2.5992 2.5992 3.0037 3.0037 3.2232 3.2232 3.7675 3.7675 4.6452 4.6452 5.1637 5.1637 10.1376 10.1376 14.2971 14.2971 16.1797 16.1797 18.5489 18.5489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1704 PWs) bands (ev): -15.4319 -15.4319 -15.3941 -15.3941 0.0655 0.0655 0.7925 0.7925 0.9678 0.9678 1.2440 1.2440 2.1326 2.1326 2.5881 2.5881 2.9751 2.9751 3.1489 3.1489 3.6801 3.6801 4.6958 4.6958 5.2045 5.2045 10.1129 10.1129 14.0394 14.0394 16.6757 16.6757 18.2410 18.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1714 PWs) bands (ev): -15.4504 -15.4504 -15.3669 -15.3669 0.1524 0.1524 0.6331 0.6331 0.9887 0.9887 1.2282 1.2282 1.9695 1.9695 2.5564 2.5564 3.0772 3.0772 3.2959 3.2959 3.9474 3.9474 4.4597 4.4597 5.1391 5.1391 10.2276 10.2276 14.6171 14.6171 15.9748 15.9748 17.7368 17.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1706 PWs) bands (ev): -15.4477 -15.4477 -15.3637 -15.3637 0.1247 0.1247 0.5934 0.5934 0.9883 0.9883 1.3103 1.3103 1.9994 1.9994 2.4876 2.4876 3.0002 3.0002 3.3573 3.3573 3.9790 3.9790 4.4514 4.4514 5.1326 5.1326 10.3519 10.3519 14.5410 14.5410 16.1081 16.1081 17.4125 17.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1710 PWs) bands (ev): -15.4439 -15.4439 -15.3652 -15.3652 0.0353 0.0353 0.6880 0.6880 0.9531 0.9531 1.4890 1.4890 1.8816 1.8816 2.4906 2.4906 2.8663 2.8663 3.4740 3.4740 3.8293 3.8293 4.6075 4.6075 5.1026 5.1026 10.4109 10.4109 14.5829 14.5829 15.6717 15.6717 18.2603 18.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.8739 ev ! total energy = -197.06896085 Ry Harris-Foulkes estimate = -197.06896085 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.49336463 Ry hartree contribution = 46.55280853 Ry xc contribution = -51.20756264 Ry ewald contribution = -141.92084211 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HgF2.save init_run : 0.74s CPU 0.86s WALL ( 1 calls) electrons : 23.03s CPU 24.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.64s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.73s CPU 20.72s WALL ( 9 calls) sum_band : 3.00s CPU 3.08s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.23s CPU 0.25s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 1235 calls) cegterg : 19.34s CPU 19.72s WALL ( 585 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.67s WALL ( 585 calls) addusdens : 0.14s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 11.03s CPU 11.49s WALL ( 2279 calls) s_psi : 0.35s CPU 0.37s WALL ( 2279 calls) g_psi : 0.02s CPU 0.02s WALL ( 1629 calls) cdiaghg : 6.98s CPU 6.92s WALL ( 2214 calls) cegterg:over : 0.58s CPU 0.50s WALL ( 1629 calls) cegterg:upda : 0.32s CPU 0.34s WALL ( 1629 calls) cegterg:last : 0.20s CPU 0.16s WALL ( 593 calls) cdiaghg:chol : 0.32s CPU 0.36s WALL ( 2214 calls) cdiaghg:inve : 0.13s CPU 0.14s WALL ( 2214 calls) cdiaghg:para : 0.44s CPU 0.45s WALL ( 4428 calls) Called by h_psi: h_psi:vloc : 10.06s CPU 10.46s WALL ( 2279 calls) h_psi:vnl : 0.96s CPU 1.01s WALL ( 2279 calls) add_vuspsi : 0.42s CPU 0.49s WALL ( 2279 calls) General routines calbec : 0.68s CPU 0.68s WALL ( 2864 calls) fft : 0.07s CPU 0.07s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 10.87s CPU 11.34s WALL ( 261580 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 5.53s CPU 5.81s WALL ( 261950 calls) PWSCF : 26.33s CPU 30.10s WALL This run was terminated on: 17:56:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=